Project ID: plumID:19.004
Source: MI-UBQ/16REP/plumed_16REP.dat
Originally used with PLUMED version: 2.5
Stable: zipped raw stdout - zipped raw stderr - stderr
Master: zipped raw stdout - zipped raw stderr - stderr
Click on the labels of the actions for more information on what each action computes
 |
 |
# info MOLINFOThis command is used to provide information on the molecules that are present in your system. More details STRUCTUREa file in pdb format containing a reference structure=../DATA/template.pdb # define protein prot: GROUPDefine a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More details ATOMSthe numerical indexes for the set of atoms in the group=1-1231 # and make protein whole WHOLEMOLECULESThis action is used to rebuild molecules that can become split by the periodic boundary conditions. More details ENTITY0the atoms that make up a molecule that you wish to align=prot # chemical shifts cs: CS2BACKBONECalculates the backbone chemical shifts for a protein. This action has hidden defaults. More details ATOMSThe atoms to be included in the calculation, e=prot DATADIR The folder with the experimental chemical shifts=../DATA NOPBC ignore the periodic boundary conditions when calculating distances TEMPLATE A PDB file of the protein system=../DATA/template.pdb
# RDCs RDCCalculates the (Residual) Dipolar Coupling between two atoms. This action has hidden defaults. More details ... LABELa label for the action so that its output can be referenced in the input to other actions=nh GYROM Add the product of the gyromagnetic constants for the bond=-72.5388 SCALE Add the scaling factor to take into account concentration and other effects=0.001060 ATOMS1the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=20,21 COUPLING1Add an experimental value for each coupling (needed by SVD and useful for STATS)=8.17 ATOMS2the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=37,38 COUPLING2Add an experimental value for each coupling (needed by SVD and useful for STATS)=-8.271 ATOMS3the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=56,57 COUPLING3Add an experimental value for each coupling (needed by SVD and useful for STATS)=-10.489 ATOMS4the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=76,77 COUPLING4Add an experimental value for each coupling (needed by SVD and useful for STATS)=-9.871 ATOMS5the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=92,93 COUPLING5Add an experimental value for each coupling (needed by SVD and useful for STATS)=-9.152 ATOMS6the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=114,115 COUPLING6Add an experimental value for each coupling (needed by SVD and useful for STATS)=-3.70 ATOMS7the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=128,129 COUPLING7Add an experimental value for each coupling (needed by SVD and useful for STATS)=-6.461 ATOMS8the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=161,162 COUPLING8Add an experimental value for each coupling (needed by SVD and useful for STATS)=-7.6340 ATOMS9the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=168,169 COUPLING9Add an experimental value for each coupling (needed by SVD and useful for STATS)=7.528 ATOMS10the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=190,191 COUPLING10Add an experimental value for each coupling (needed by SVD and useful for STATS)=-7.378 ATOMS11the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=204,205 COUPLING11Add an experimental value for each coupling (needed by SVD and useful for STATS)=-6.947 ATOMS12the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=223,224 COUPLING12Add an experimental value for each coupling (needed by SVD and useful for STATS)=-9.713 ATOMS13the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=237,238 COUPLING13Add an experimental value for each coupling (needed by SVD and useful for STATS)=-9.851 ATOMS14the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=256,257 COUPLING14Add an experimental value for each coupling (needed by SVD and useful for STATS)=-1.909 ATOMS15the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=271,272 COUPLING15Add an experimental value for each coupling (needed by SVD and useful for STATS)=-0.041 ATOMS16the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=287,288 COUPLING16Add an experimental value for each coupling (needed by SVD and useful for STATS)=10.513 ATOMS17the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=316,317 COUPLING17Add an experimental value for each coupling (needed by SVD and useful for STATS)=4.071 ATOMS18the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=327,328 COUPLING18Add an experimental value for each coupling (needed by SVD and useful for STATS)=-2.119 ATOMS19the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=339,340 COUPLING19Add an experimental value for each coupling (needed by SVD and useful for STATS)=-11.814 ATOMS20the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=353,354 COUPLING20Add an experimental value for each coupling (needed by SVD and useful for STATS)=-9.098 ATOMS21the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=387,388 COUPLING21Add an experimental value for each coupling (needed by SVD and useful for STATS)=-2.948 ATOMS22the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=401,402 COUPLING22Add an experimental value for each coupling (needed by SVD and useful for STATS)=-8.892 ATOMS23the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=417,418 COUPLING23Add an experimental value for each coupling (needed by SVD and useful for STATS)=-8.223 ATOMS24the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=439,440 COUPLING24Add an experimental value for each coupling (needed by SVD and useful for STATS)=-1.502 ATOMS25the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=449,450 COUPLING25Add an experimental value for each coupling (needed by SVD and useful for STATS)=-7.176 ATOMS26the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=471,472 COUPLING26Add an experimental value for each coupling (needed by SVD and useful for STATS)=-8.709 ATOMS27the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=490,491 COUPLING27Add an experimental value for each coupling (needed by SVD and useful for STATS)=-4.284 ATOMS28the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=507,508 COUPLING28Add an experimental value for each coupling (needed by SVD and useful for STATS)=-1.265 ATOMS29the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=519,520 COUPLING29Add an experimental value for each coupling (needed by SVD and useful for STATS)=-8.258 ATOMS30the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=541,542 COUPLING30Add an experimental value for each coupling (needed by SVD and useful for STATS)=-6.525 ATOMS31the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=556,557 COUPLING31Add an experimental value for each coupling (needed by SVD and useful for STATS)=12.503 ATOMS32the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=563,564 COUPLING32Add an experimental value for each coupling (needed by SVD and useful for STATS)=13.879 ATOMS33the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=610,611 COUPLING33Add an experimental value for each coupling (needed by SVD and useful for STATS)=-10.701 ATOMS34the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=622,623 COUPLING34Add an experimental value for each coupling (needed by SVD and useful for STATS)=-1.94 ATOMS35the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=639,640 COUPLING35Add an experimental value for each coupling (needed by SVD and useful for STATS)=-7.874 ATOMS36the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=656,657 COUPLING36Add an experimental value for each coupling (needed by SVD and useful for STATS)=-5.719 ATOMS37the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=680,681 COUPLING37Add an experimental value for each coupling (needed by SVD and useful for STATS)=-7.679 ATOMS38the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=699,700 COUPLING38Add an experimental value for each coupling (needed by SVD and useful for STATS)=-7.979 ATOMS39the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=718,719 COUPLING39Add an experimental value for each coupling (needed by SVD and useful for STATS)=-4.239 ATOMS40the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=738,739 COUPLING40Add an experimental value for each coupling (needed by SVD and useful for STATS)=-7.052 ATOMS41the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=748,749 COUPLING41Add an experimental value for each coupling (needed by SVD and useful for STATS)=-9.05 ATOMS42the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=755,756 COUPLING42Add an experimental value for each coupling (needed by SVD and useful for STATS)=10.826 ATOMS43the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=777,778 COUPLING43Add an experimental value for each coupling (needed by SVD and useful for STATS)=-3.50 ATOMS44the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=794,795 COUPLING44Add an experimental value for each coupling (needed by SVD and useful for STATS)=-5.857 ATOMS45the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=813,814 COUPLING45Add an experimental value for each coupling (needed by SVD and useful for STATS)=6.788 ATOMS46the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=828,829 COUPLING46Add an experimental value for each coupling (needed by SVD and useful for STATS)=16.983 ATOMS47the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=847,848 COUPLING47Add an experimental value for each coupling (needed by SVD and useful for STATS)=6.3010 ATOMS48the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=871,872 COUPLING48Add an experimental value for each coupling (needed by SVD and useful for STATS)=-6.761 ATOMS49the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=885,886 COUPLING49Add an experimental value for each coupling (needed by SVD and useful for STATS)=-11.021 ATOMS50the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=904,905 COUPLING50Add an experimental value for each coupling (needed by SVD and useful for STATS)=-10.855 ATOMS51the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=915,916 COUPLING51Add an experimental value for each coupling (needed by SVD and useful for STATS)=-7.863 ATOMS52the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=927,928 COUPLING52Add an experimental value for each coupling (needed by SVD and useful for STATS)=-10.403 ATOMS53the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=948,949 COUPLING53Add an experimental value for each coupling (needed by SVD and useful for STATS)=-7.355 ATOMS54the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=962,963 COUPLING54Add an experimental value for each coupling (needed by SVD and useful for STATS)=-6.911 ATOMS55the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=981,982 COUPLING55Add an experimental value for each coupling (needed by SVD and useful for STATS)=-2.513 ATOMS56the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=998,999 COUPLING56Add an experimental value for each coupling (needed by SVD and useful for STATS)=11.051 ATOMS57the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=1020,1021 COUPLING57Add an experimental value for each coupling (needed by SVD and useful for STATS)=-10.721 ATOMS58the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=1035,1036 COUPLING58Add an experimental value for each coupling (needed by SVD and useful for STATS)=-4.026 ATOMS59the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=1046,1047 COUPLING59Add an experimental value for each coupling (needed by SVD and useful for STATS)=-11.32 ATOMS60the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=1060,1061 COUPLING60Add an experimental value for each coupling (needed by SVD and useful for STATS)=-9.846 ATOMS61the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=1079,1080 COUPLING61Add an experimental value for each coupling (needed by SVD and useful for STATS)=-8.736 ATOMS62the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=1096,1097 COUPLING62Add an experimental value for each coupling (needed by SVD and useful for STATS)=-6.348 ATOMS63the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=1115,1116 COUPLING63Add an experimental value for each coupling (needed by SVD and useful for STATS)=-4.552 ATOMS64the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=1131,1132 COUPLING64Add an experimental value for each coupling (needed by SVD and useful for STATS)=-6.23 ATOMS65the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=1150,1151 COUPLING65Add an experimental value for each coupling (needed by SVD and useful for STATS)=-3.34 ATOMS66the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=1174,1175 COUPLING66Add an experimental value for each coupling (needed by SVD and useful for STATS)=-8.33 ATOMS67the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=1193,1194 COUPLING67Add an experimental value for each coupling (needed by SVD and useful for STATS)=-5.46 ATOMS68the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=1217,1218 COUPLING68Add an experimental value for each coupling (needed by SVD and useful for STATS)=-2.11 ATOMS69the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=1224,1225 COUPLING69Add an experimental value for each coupling (needed by SVD and useful for STATS)=-1.12 ... RDC
RDCCalculates the (Residual) Dipolar Coupling between two atoms. This action has hidden defaults. More details ... LABELa label for the action so that its output can be referenced in the input to other actions=caha GYROM Add the product of the gyromagnetic constants for the bond=179.9319 SCALE Add the scaling factor to take into account concentration and other effects=0.00125 ATOMS1the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=5,6 COUPLING1Add an experimental value for each coupling (needed by SVD and useful for STATS)=-16.4200 ATOMS2the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=22,23 COUPLING2Add an experimental value for each coupling (needed by SVD and useful for STATS)=7.6090 ATOMS3the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=39,40 COUPLING3Add an experimental value for each coupling (needed by SVD and useful for STATS)=12.1850 ATOMS4the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=58,59 COUPLING4Add an experimental value for each coupling (needed by SVD and useful for STATS)=26.2980 ATOMS5the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=78,79 COUPLING5Add an experimental value for each coupling (needed by SVD and useful for STATS)=23.6130 ATOMS6the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=94,95 COUPLING6Add an experimental value for each coupling (needed by SVD and useful for STATS)=17.9660 ATOMS7the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=116,117 COUPLING7Add an experimental value for each coupling (needed by SVD and useful for STATS)=16.8620 ATOMS8the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=149,150 COUPLING8Add an experimental value for each coupling (needed by SVD and useful for STATS)=-11.4530 ATOMS9the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=170,171 COUPLING9Add an experimental value for each coupling (needed by SVD and useful for STATS)=9.0170 ATOMS10the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=192,193 COUPLING10Add an experimental value for each coupling (needed by SVD and useful for STATS)=11.3000 ATOMS11the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=206,207 COUPLING11Add an experimental value for each coupling (needed by SVD and useful for STATS)=18.3460 ATOMS12the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=225,226 COUPLING12Add an experimental value for each coupling (needed by SVD and useful for STATS)=24.7330 ATOMS13the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=239,240 COUPLING13Add an experimental value for each coupling (needed by SVD and useful for STATS)=22.8980 ATOMS14the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=258,259 COUPLING14Add an experimental value for each coupling (needed by SVD and useful for STATS)=8.3010 ATOMS15the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=273,274 COUPLING15Add an experimental value for each coupling (needed by SVD and useful for STATS)=17.9190 ATOMS16the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=289,290 COUPLING16Add an experimental value for each coupling (needed by SVD and useful for STATS)=-14.9170 ATOMS17the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=312,313 COUPLING17Add an experimental value for each coupling (needed by SVD and useful for STATS)=-6.8720 ATOMS18the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=329,330 COUPLING18Add an experimental value for each coupling (needed by SVD and useful for STATS)=24.8860 ATOMS19the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=341,342 COUPLING19Add an experimental value for each coupling (needed by SVD and useful for STATS)=20.3720 ATOMS20the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=355,356 COUPLING20Add an experimental value for each coupling (needed by SVD and useful for STATS)=6.7800 ATOMS21the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=374,375 COUPLING21Add an experimental value for each coupling (needed by SVD and useful for STATS)=-28.1920 ATOMS22the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=389,390 COUPLING22Add an experimental value for each coupling (needed by SVD and useful for STATS)=15.1620 ATOMS23the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=403,404 COUPLING23Add an experimental value for each coupling (needed by SVD and useful for STATS)=-5.2050 ATOMS24the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=419,420 COUPLING24Add an experimental value for each coupling (needed by SVD and useful for STATS)=15.6350 ATOMS25the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=441,442 COUPLING25Add an experimental value for each coupling (needed by SVD and useful for STATS)=-36.4040 ATOMS26the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=451,452 COUPLING26Add an experimental value for each coupling (needed by SVD and useful for STATS)=23.0280 ATOMS27the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=473,474 COUPLING27Add an experimental value for each coupling (needed by SVD and useful for STATS)=5.2260 ATOMS28the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=492,493 COUPLING28Add an experimental value for each coupling (needed by SVD and useful for STATS)=-22.9430 ATOMS29the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=521,522 COUPLING29Add an experimental value for each coupling (needed by SVD and useful for STATS)=14.5000 ATOMS30the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=543,544 COUPLING30Add an experimental value for each coupling (needed by SVD and useful for STATS)=16.4780 ATOMS31the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=565,566 COUPLING31Add an experimental value for each coupling (needed by SVD and useful for STATS)=-37.9860 ATOMS32the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=592,593 COUPLING32Add an experimental value for each coupling (needed by SVD and useful for STATS)=-3.4290 ATOMS33the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=606,607 COUPLING33Add an experimental value for each coupling (needed by SVD and useful for STATS)=3.8040 ATOMS34the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=612,613 COUPLING34Add an experimental value for each coupling (needed by SVD and useful for STATS)=5.4760 ATOMS35the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=624,625 COUPLING35Add an experimental value for each coupling (needed by SVD and useful for STATS)=-11.6040 ATOMS36the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=641,642 COUPLING36Add an experimental value for each coupling (needed by SVD and useful for STATS)=11.7480 ATOMS37the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=658,659 COUPLING37Add an experimental value for each coupling (needed by SVD and useful for STATS)=12.5700 ATOMS38the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=682,683 COUPLING38Add an experimental value for each coupling (needed by SVD and useful for STATS)=14.8130 ATOMS39the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=701,702 COUPLING39Add an experimental value for each coupling (needed by SVD and useful for STATS)=16.8520 ATOMS40the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=720,721 COUPLING40Add an experimental value for each coupling (needed by SVD and useful for STATS)=17.0260 ATOMS41the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=740,741 COUPLING41Add an experimental value for each coupling (needed by SVD and useful for STATS)=16.8020 ATOMS42the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=757,758 COUPLING42Add an experimental value for each coupling (needed by SVD and useful for STATS)=-14.5340 ATOMS43the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=779,780 COUPLING43Add an experimental value for each coupling (needed by SVD and useful for STATS)=17.0350 ATOMS44the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=796,797 COUPLING44Add an experimental value for each coupling (needed by SVD and useful for STATS)=2.1020 ATOMS45the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=815,816 COUPLING45Add an experimental value for each coupling (needed by SVD and useful for STATS)=-36.6040 ATOMS46the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=830,831 COUPLING46Add an experimental value for each coupling (needed by SVD and useful for STATS)=4.6550 ATOMS47the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=849,850 COUPLING47Add an experimental value for each coupling (needed by SVD and useful for STATS)=-3.0650 ATOMS48the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=873,874 COUPLING48Add an experimental value for each coupling (needed by SVD and useful for STATS)=12.8990 ATOMS49the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=887,888 COUPLING49Add an experimental value for each coupling (needed by SVD and useful for STATS)=-20.8260 ATOMS50the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=906,907 COUPLING50Add an experimental value for each coupling (needed by SVD and useful for STATS)=8.9290 ATOMS51the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=929,930 COUPLING51Add an experimental value for each coupling (needed by SVD and useful for STATS)=17.2540 ATOMS52the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=950,951 COUPLING52Add an experimental value for each coupling (needed by SVD and useful for STATS)=-20.7590 ATOMS53the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=964,965 COUPLING53Add an experimental value for each coupling (needed by SVD and useful for STATS)=18.9480 ATOMS54the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=983,984 COUPLING54Add an experimental value for each coupling (needed by SVD and useful for STATS)=5.4260 ATOMS55the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=1000,1001 COUPLING55Add an experimental value for each coupling (needed by SVD and useful for STATS)=6.7040 ATOMS56the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=1022,1023 COUPLING56Add an experimental value for each coupling (needed by SVD and useful for STATS)=6.7840 ATOMS57the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=1037,1038 COUPLING57Add an experimental value for each coupling (needed by SVD and useful for STATS)=25.4700 ATOMS58the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=1048,1049 COUPLING58Add an experimental value for each coupling (needed by SVD and useful for STATS)=26.9410 ATOMS59the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=1062,1063 COUPLING59Add an experimental value for each coupling (needed by SVD and useful for STATS)=23.7840 ATOMS60the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=1081,1082 COUPLING60Add an experimental value for each coupling (needed by SVD and useful for STATS)=17.0500 ATOMS61the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=1098,1099 COUPLING61Add an experimental value for each coupling (needed by SVD and useful for STATS)=15.7550 ATOMS62the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=1117,1118 COUPLING62Add an experimental value for each coupling (needed by SVD and useful for STATS)=13.8650 ... RDC
RDCCalculates the (Residual) Dipolar Coupling between two atoms. This action has hidden defaults. More details ... LABELa label for the action so that its output can be referenced in the input to other actions=cn GYROM Add the product of the gyromagnetic constants for the bond=-18.2385 SCALE Add the scaling factor to take into account concentration and other effects=0.00117 ATOMS1the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=18,20 COUPLING1Add an experimental value for each coupling (needed by SVD and useful for STATS)=-0.816 ATOMS2the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=35,37 COUPLING2Add an experimental value for each coupling (needed by SVD and useful for STATS)=2.106 ATOMS3the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=54,56 COUPLING3Add an experimental value for each coupling (needed by SVD and useful for STATS)=-0.142 ATOMS4the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=74,76 COUPLING4Add an experimental value for each coupling (needed by SVD and useful for STATS)=0.795 ATOMS5the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=90,92 COUPLING5Add an experimental value for each coupling (needed by SVD and useful for STATS)=-0.48 ATOMS6the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=112,114 COUPLING6Add an experimental value for each coupling (needed by SVD and useful for STATS)=0.106 ATOMS7the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=126,128 COUPLING7Add an experimental value for each coupling (needed by SVD and useful for STATS)=2.03 ATOMS8the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=166,168 COUPLING8Add an experimental value for each coupling (needed by SVD and useful for STATS)=-0.963 ATOMS9the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=188,190 COUPLING9Add an experimental value for each coupling (needed by SVD and useful for STATS)=1.763 ATOMS10the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=202,204 COUPLING10Add an experimental value for each coupling (needed by SVD and useful for STATS)=-0.732 ATOMS11the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=221,223 COUPLING11Add an experimental value for each coupling (needed by SVD and useful for STATS)=0.477 ATOMS12the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=235,237 COUPLING12Add an experimental value for each coupling (needed by SVD and useful for STATS)=-0.533 ATOMS13the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=254,256 COUPLING13Add an experimental value for each coupling (needed by SVD and useful for STATS)=-0.756 ATOMS14the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=269,271 COUPLING14Add an experimental value for each coupling (needed by SVD and useful for STATS)=-0.697 ATOMS15the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=285,287 COUPLING15Add an experimental value for each coupling (needed by SVD and useful for STATS)=-0.81 ATOMS16the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=314,316 COUPLING16Add an experimental value for each coupling (needed by SVD and useful for STATS)=-1.026 ATOMS17the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=325,327 COUPLING17Add an experimental value for each coupling (needed by SVD and useful for STATS)=-0.522 ATOMS18the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=351,353 COUPLING18Add an experimental value for each coupling (needed by SVD and useful for STATS)=0.258 ATOMS19the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=385,387 COUPLING19Add an experimental value for each coupling (needed by SVD and useful for STATS)=2.523 ATOMS20the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=399,401 COUPLING20Add an experimental value for each coupling (needed by SVD and useful for STATS)=-1.161 ATOMS21the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=415,417 COUPLING21Add an experimental value for each coupling (needed by SVD and useful for STATS)=1.146 ATOMS22the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=437,439 COUPLING22Add an experimental value for each coupling (needed by SVD and useful for STATS)=-0.206 ATOMS23the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=447,449 COUPLING23Add an experimental value for each coupling (needed by SVD and useful for STATS)=1.023 ATOMS24the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=469,471 COUPLING24Add an experimental value for each coupling (needed by SVD and useful for STATS)=-0.131 ATOMS25the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=488,490 COUPLING25Add an experimental value for each coupling (needed by SVD and useful for STATS)=-0.578 ATOMS26the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=505,507 COUPLING26Add an experimental value for each coupling (needed by SVD and useful for STATS)=2.014 ATOMS27the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=517,519 COUPLING27Add an experimental value for each coupling (needed by SVD and useful for STATS)=-1.116 ATOMS28the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=539,541 COUPLING28Add an experimental value for each coupling (needed by SVD and useful for STATS)=0.398 ATOMS29the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=554,556 COUPLING29Add an experimental value for each coupling (needed by SVD and useful for STATS)=-0.867 ATOMS30the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=561,563 COUPLING30Add an experimental value for each coupling (needed by SVD and useful for STATS)=-0.915 ATOMS31the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=608,610 COUPLING31Add an experimental value for each coupling (needed by SVD and useful for STATS)=1.425 ATOMS32the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=620,622 COUPLING32Add an experimental value for each coupling (needed by SVD and useful for STATS)=-0.792 ATOMS33the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=637,639 COUPLING33Add an experimental value for each coupling (needed by SVD and useful for STATS)=1.895 ATOMS34the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=654,656 COUPLING34Add an experimental value for each coupling (needed by SVD and useful for STATS)=-1.146 ATOMS35the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=678,680 COUPLING35Add an experimental value for each coupling (needed by SVD and useful for STATS)=1.391 ATOMS36the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=697,699 COUPLING36Add an experimental value for each coupling (needed by SVD and useful for STATS)=-0.748 ATOMS37the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=716,718 COUPLING37Add an experimental value for each coupling (needed by SVD and useful for STATS)=-0.174 ATOMS38the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=736,738 COUPLING38Add an experimental value for each coupling (needed by SVD and useful for STATS)=-0.887 ATOMS39the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=746,748 COUPLING39Add an experimental value for each coupling (needed by SVD and useful for STATS)=1.567 ATOMS40the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=753,755 COUPLING40Add an experimental value for each coupling (needed by SVD and useful for STATS)=0.012 ATOMS41the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=775,777 COUPLING41Add an experimental value for each coupling (needed by SVD and useful for STATS)=0.97 ATOMS42the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=792,794 COUPLING42Add an experimental value for each coupling (needed by SVD and useful for STATS)=-0.773 ATOMS43the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=811,813 COUPLING43Add an experimental value for each coupling (needed by SVD and useful for STATS)=-0.377 ATOMS44the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=826,828 COUPLING44Add an experimental value for each coupling (needed by SVD and useful for STATS)=0.089 ATOMS45the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=845,847 COUPLING45Add an experimental value for each coupling (needed by SVD and useful for STATS)=-0.963 ATOMS46the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=869,871 COUPLING46Add an experimental value for each coupling (needed by SVD and useful for STATS)=1.946 ATOMS47the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=883,885 COUPLING47Add an experimental value for each coupling (needed by SVD and useful for STATS)=-0.31 ATOMS48the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=902,904 COUPLING48Add an experimental value for each coupling (needed by SVD and useful for STATS)=0.795 ATOMS49the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=913,915 COUPLING49Add an experimental value for each coupling (needed by SVD and useful for STATS)=1.212 ATOMS50the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=925,927 COUPLING50Add an experimental value for each coupling (needed by SVD and useful for STATS)=-0.621 ATOMS51the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=946,948 COUPLING51Add an experimental value for each coupling (needed by SVD and useful for STATS)=2.017 ATOMS52the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=960,962 COUPLING52Add an experimental value for each coupling (needed by SVD and useful for STATS)=-0.684 ATOMS53the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=979,981 COUPLING53Add an experimental value for each coupling (needed by SVD and useful for STATS)=-0.443 ATOMS54the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=996,998 COUPLING54Add an experimental value for each coupling (needed by SVD and useful for STATS)=1.373 ATOMS55the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=1018,1020 COUPLING55Add an experimental value for each coupling (needed by SVD and useful for STATS)=0.036 ATOMS56the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=1033,1035 COUPLING56Add an experimental value for each coupling (needed by SVD and useful for STATS)=-0.301 ATOMS57the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=1044,1046 COUPLING57Add an experimental value for each coupling (needed by SVD and useful for STATS)=0.649 ATOMS58the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=1058,1060 COUPLING58Add an experimental value for each coupling (needed by SVD and useful for STATS)=-0.389 ATOMS59the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=1077,1079 COUPLING59Add an experimental value for each coupling (needed by SVD and useful for STATS)=1.188 ATOMS60the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=1094,1096 COUPLING60Add an experimental value for each coupling (needed by SVD and useful for STATS)=-0.258 ATOMS61the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=1113,1115 COUPLING61Add an experimental value for each coupling (needed by SVD and useful for STATS)=0.375 ATOMS62the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=1129,1131 COUPLING62Add an experimental value for each coupling (needed by SVD and useful for STATS)=1.43 ATOMS63the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=1148,1150 COUPLING63Add an experimental value for each coupling (needed by SVD and useful for STATS)=-0.65 ATOMS64the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=1172,1174 COUPLING64Add an experimental value for each coupling (needed by SVD and useful for STATS)=0.82 ATOMS65the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=1191,1193 COUPLING65Add an experimental value for each coupling (needed by SVD and useful for STATS)=-0.34 ATOMS66the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=1215,1217 COUPLING66Add an experimental value for each coupling (needed by SVD and useful for STATS)=0.39 ATOMS67the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=1222,1224 COUPLING67Add an experimental value for each coupling (needed by SVD and useful for STATS)=0.49 ... RDC
RDCCalculates the (Residual) Dipolar Coupling between two atoms. This action has hidden defaults. More details ... LABELa label for the action so that its output can be referenced in the input to other actions=chn GYROM Add the product of the gyromagnetic constants for the bond=179.9319 SCALE Add the scaling factor to take into account concentration and other effects=0.00100 ATOMS1the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=18,21 COUPLING1Add an experimental value for each coupling (needed by SVD and useful for STATS)=1.608 ATOMS2the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=35,38 COUPLING2Add an experimental value for each coupling (needed by SVD and useful for STATS)=-2.927 ATOMS3the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=54,57 COUPLING3Add an experimental value for each coupling (needed by SVD and useful for STATS)=2.066 ATOMS4the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=74,77 COUPLING4Add an experimental value for each coupling (needed by SVD and useful for STATS)=1.343 ATOMS5the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=90,93 COUPLING5Add an experimental value for each coupling (needed by SVD and useful for STATS)=2.683 ATOMS6the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=112,115 COUPLING6Add an experimental value for each coupling (needed by SVD and useful for STATS)=1.73 ATOMS7the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=126,129 COUPLING7Add an experimental value for each coupling (needed by SVD and useful for STATS)=-1.128 ATOMS8the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=166,169 COUPLING8Add an experimental value for each coupling (needed by SVD and useful for STATS)=1.057 ATOMS9the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=188,191 COUPLING9Add an experimental value for each coupling (needed by SVD and useful for STATS)=-1.491 ATOMS10the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=202,205 COUPLING10Add an experimental value for each coupling (needed by SVD and useful for STATS)=1.933 ATOMS11the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=221,224 COUPLING11Add an experimental value for each coupling (needed by SVD and useful for STATS)=1.481 ATOMS12the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=235,238 COUPLING12Add an experimental value for each coupling (needed by SVD and useful for STATS)=1.874 ATOMS13the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=254,257 COUPLING13Add an experimental value for each coupling (needed by SVD and useful for STATS)=3.199 ATOMS14the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=269,272 COUPLING14Add an experimental value for each coupling (needed by SVD and useful for STATS)=0.896 ATOMS15the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=285,288 COUPLING15Add an experimental value for each coupling (needed by SVD and useful for STATS)=0.442 ATOMS16the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=314,317 COUPLING16Add an experimental value for each coupling (needed by SVD and useful for STATS)=0.783 ATOMS17the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=325,328 COUPLING17Add an experimental value for each coupling (needed by SVD and useful for STATS)=2.076 ATOMS18the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=351,354 COUPLING18Add an experimental value for each coupling (needed by SVD and useful for STATS)=2.228 ATOMS19the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=385,388 COUPLING19Add an experimental value for each coupling (needed by SVD and useful for STATS)=-3.881 ATOMS20the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=399,402 COUPLING20Add an experimental value for each coupling (needed by SVD and useful for STATS)=3.717 ATOMS21the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=415,418 COUPLING21Add an experimental value for each coupling (needed by SVD and useful for STATS)=0.428 ATOMS22the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=437,440 COUPLING22Add an experimental value for each coupling (needed by SVD and useful for STATS)=-0.282 ATOMS23the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=447,450 COUPLING23Add an experimental value for each coupling (needed by SVD and useful for STATS)=-0.815 ATOMS24the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=469,472 COUPLING24Add an experimental value for each coupling (needed by SVD and useful for STATS)=2.36 ATOMS25the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=488,491 COUPLING25Add an experimental value for each coupling (needed by SVD and useful for STATS)=2.888 ATOMS26the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=505,508 COUPLING26Add an experimental value for each coupling (needed by SVD and useful for STATS)=-3.772 ATOMS27the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=517,520 COUPLING27Add an experimental value for each coupling (needed by SVD and useful for STATS)=2.723 ATOMS28the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=539,542 COUPLING28Add an experimental value for each coupling (needed by SVD and useful for STATS)=1.986 ATOMS29the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=554,557 COUPLING29Add an experimental value for each coupling (needed by SVD and useful for STATS)=0.433 ATOMS30the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=561,564 COUPLING30Add an experimental value for each coupling (needed by SVD and useful for STATS)=-1.019 ATOMS31the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=608,611 COUPLING31Add an experimental value for each coupling (needed by SVD and useful for STATS)=-0.012 ATOMS32the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=620,623 COUPLING32Add an experimental value for each coupling (needed by SVD and useful for STATS)=1.97 ATOMS33the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=637,640 COUPLING33Add an experimental value for each coupling (needed by SVD and useful for STATS)=-2.032 ATOMS34the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=654,657 COUPLING34Add an experimental value for each coupling (needed by SVD and useful for STATS)=2.815 ATOMS35the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=678,681 COUPLING35Add an experimental value for each coupling (needed by SVD and useful for STATS)=-0.11 ATOMS36the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=697,700 COUPLING36Add an experimental value for each coupling (needed by SVD and useful for STATS)=2.554 ATOMS37the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=716,719 COUPLING37Add an experimental value for each coupling (needed by SVD and useful for STATS)=2.326 ATOMS38the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=736,739 COUPLING38Add an experimental value for each coupling (needed by SVD and useful for STATS)=1.547 ATOMS39the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=746,749 COUPLING39Add an experimental value for each coupling (needed by SVD and useful for STATS)=-0.448 ATOMS40the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=753,756 COUPLING40Add an experimental value for each coupling (needed by SVD and useful for STATS)=-2.255 ATOMS41the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=775,778 COUPLING41Add an experimental value for each coupling (needed by SVD and useful for STATS)=-1.941 ATOMS42the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=792,795 COUPLING42Add an experimental value for each coupling (needed by SVD and useful for STATS)=2.437 ATOMS43the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=811,814 COUPLING43Add an experimental value for each coupling (needed by SVD and useful for STATS)=-0.641 ATOMS44the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=826,829 COUPLING44Add an experimental value for each coupling (needed by SVD and useful for STATS)=-3.451 ATOMS45the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=845,848 COUPLING45Add an experimental value for each coupling (needed by SVD and useful for STATS)=1.361 ATOMS46the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=869,872 COUPLING46Add an experimental value for each coupling (needed by SVD and useful for STATS)=-2.759 ATOMS47the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=883,886 COUPLING47Add an experimental value for each coupling (needed by SVD and useful for STATS)=2.312 ATOMS48the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=902,905 COUPLING48Add an experimental value for each coupling (needed by SVD and useful for STATS)=-0.237 ATOMS49the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=913,916 COUPLING49Add an experimental value for each coupling (needed by SVD and useful for STATS)=-0.97 ATOMS50the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=925,928 COUPLING50Add an experimental value for each coupling (needed by SVD and useful for STATS)=3.004 ATOMS51the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=946,949 COUPLING51Add an experimental value for each coupling (needed by SVD and useful for STATS)=-2.136 ATOMS52the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=960,963 COUPLING52Add an experimental value for each coupling (needed by SVD and useful for STATS)=1.996 ATOMS53the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=979,982 COUPLING53Add an experimental value for each coupling (needed by SVD and useful for STATS)=2.422 ATOMS54the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=996,999 COUPLING54Add an experimental value for each coupling (needed by SVD and useful for STATS)=-5.048 ATOMS55the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=1018,1021 COUPLING55Add an experimental value for each coupling (needed by SVD and useful for STATS)=1.908 ATOMS56the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=1033,1036 COUPLING56Add an experimental value for each coupling (needed by SVD and useful for STATS)=2.365 ATOMS57the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=1044,1047 COUPLING57Add an experimental value for each coupling (needed by SVD and useful for STATS)=1.784 ATOMS58the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=1058,1061 COUPLING58Add an experimental value for each coupling (needed by SVD and useful for STATS)=2.897 ATOMS59the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=1077,1080 COUPLING59Add an experimental value for each coupling (needed by SVD and useful for STATS)=0.281 ATOMS60the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=1094,1097 COUPLING60Add an experimental value for each coupling (needed by SVD and useful for STATS)=1.59 ATOMS61the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=1113,1116 COUPLING61Add an experimental value for each coupling (needed by SVD and useful for STATS)=1.261 ATOMS62the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=1129,1132 COUPLING62Add an experimental value for each coupling (needed by SVD and useful for STATS)=-2.42 ATOMS63the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=1148,1151 COUPLING63Add an experimental value for each coupling (needed by SVD and useful for STATS)=2.60 ATOMS64the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=1172,1175 COUPLING64Add an experimental value for each coupling (needed by SVD and useful for STATS)=0.57 ATOMS65the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=1191,1194 COUPLING65Add an experimental value for each coupling (needed by SVD and useful for STATS)=1.35 ATOMS66the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=1222,1225 COUPLING66Add an experimental value for each coupling (needed by SVD and useful for STATS)=-0.77 ... RDC
RDCCalculates the (Residual) Dipolar Coupling between two atoms. This action has hidden defaults. More details ... LABELa label for the action so that its output can be referenced in the input to other actions=cac GYROM Add the product of the gyromagnetic constants for the bond=45.2404 SCALE Add the scaling factor to take into account concentration and other effects=0.00115 ATOMS1the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=5,18 COUPLING1Add an experimental value for each coupling (needed by SVD and useful for STATS)=-2.42 ATOMS2the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=22,35 COUPLING2Add an experimental value for each coupling (needed by SVD and useful for STATS)=0.613 ATOMS3the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=39,54 COUPLING3Add an experimental value for each coupling (needed by SVD and useful for STATS)=-1.055 ATOMS4the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=58,74 COUPLING4Add an experimental value for each coupling (needed by SVD and useful for STATS)=-2.473 ATOMS5the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=78,90 COUPLING5Add an experimental value for each coupling (needed by SVD and useful for STATS)=-0.279 ATOMS6the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=94,112 COUPLING6Add an experimental value for each coupling (needed by SVD and useful for STATS)=-3.134 ATOMS7the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=116,126 COUPLING7Add an experimental value for each coupling (needed by SVD and useful for STATS)=0.164 ATOMS8the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=149,159 COUPLING8Add an experimental value for each coupling (needed by SVD and useful for STATS)=-1.594 ATOMS9the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=163,166 COUPLING9Add an experimental value for each coupling (needed by SVD and useful for STATS)=-0.889 ATOMS10the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=192,202 COUPLING10Add an experimental value for each coupling (needed by SVD and useful for STATS)=1.532 ATOMS11the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=206,221 COUPLING11Add an experimental value for each coupling (needed by SVD and useful for STATS)=-2.609 ATOMS12the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=225,235 COUPLING12Add an experimental value for each coupling (needed by SVD and useful for STATS)=1.769 ATOMS13the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=239,254 COUPLING13Add an experimental value for each coupling (needed by SVD and useful for STATS)=-3.139 ATOMS14the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=258,269 COUPLING14Add an experimental value for each coupling (needed by SVD and useful for STATS)=1.096 ATOMS15the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=273,285 COUPLING15Add an experimental value for each coupling (needed by SVD and useful for STATS)=-2.139 ATOMS16the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=312,314 COUPLING16Add an experimental value for each coupling (needed by SVD and useful for STATS)=0.518 ATOMS17the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=318,325 COUPLING17Add an experimental value for each coupling (needed by SVD and useful for STATS)=-2.197 ATOMS18the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=329,337 COUPLING18Add an experimental value for each coupling (needed by SVD and useful for STATS)=-0.73 ATOMS19the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=341,351 COUPLING19Add an experimental value for each coupling (needed by SVD and useful for STATS)=-0.596 ATOMS20the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=374,385 COUPLING20Add an experimental value for each coupling (needed by SVD and useful for STATS)=0.769 ATOMS21the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=389,399 COUPLING21Add an experimental value for each coupling (needed by SVD and useful for STATS)=1.414 ATOMS22the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=403,415 COUPLING22Add an experimental value for each coupling (needed by SVD and useful for STATS)=-2.46 ATOMS23the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=419,437 COUPLING23Add an experimental value for each coupling (needed by SVD and useful for STATS)=2.492 ATOMS24the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=441,447 COUPLING24Add an experimental value for each coupling (needed by SVD and useful for STATS)=0.451 ATOMS25the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=451,469 COUPLING25Add an experimental value for each coupling (needed by SVD and useful for STATS)=-0.269 ATOMS26the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=473,488 COUPLING26Add an experimental value for each coupling (needed by SVD and useful for STATS)=-0.695 ATOMS27the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=492,505 COUPLING27Add an experimental value for each coupling (needed by SVD and useful for STATS)=1.361 ATOMS28the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=509,517 COUPLING28Add an experimental value for each coupling (needed by SVD and useful for STATS)=1.297 ATOMS29the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=521,539 COUPLING29Add an experimental value for each coupling (needed by SVD and useful for STATS)=-2.416 ATOMS30the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=543,554 COUPLING30Add an experimental value for each coupling (needed by SVD and useful for STATS)=-2.354 ATOMS31the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=558,561 COUPLING31Add an experimental value for each coupling (needed by SVD and useful for STATS)=-0.225 ATOMS32the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=606,608 COUPLING32Add an experimental value for each coupling (needed by SVD and useful for STATS)=-0.587 ATOMS33the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=612,620 COUPLING33Add an experimental value for each coupling (needed by SVD and useful for STATS)=0.714 ATOMS34the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=624,637 COUPLING34Add an experimental value for each coupling (needed by SVD and useful for STATS)=-0.373 ATOMS35the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=658,678 COUPLING35Add an experimental value for each coupling (needed by SVD and useful for STATS)=-1.944 ATOMS36the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=682,697 COUPLING36Add an experimental value for each coupling (needed by SVD and useful for STATS)=2.246 ATOMS37the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=720,736 COUPLING37Add an experimental value for each coupling (needed by SVD and useful for STATS)=2.34 ATOMS38the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=740,746 COUPLING38Add an experimental value for each coupling (needed by SVD and useful for STATS)=-1.573 ATOMS39the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=750,753 COUPLING39Add an experimental value for each coupling (needed by SVD and useful for STATS)=1.165 ATOMS40the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=757,775 COUPLING40Add an experimental value for each coupling (needed by SVD and useful for STATS)=1.997 ATOMS41the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=779,792 COUPLING41Add an experimental value for each coupling (needed by SVD and useful for STATS)=-0.735 ATOMS42the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=796,811 COUPLING42Add an experimental value for each coupling (needed by SVD and useful for STATS)=0.67 ATOMS43the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=815,826 COUPLING43Add an experimental value for each coupling (needed by SVD and useful for STATS)=1.165 ATOMS44the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=842,845 COUPLING44Add an experimental value for each coupling (needed by SVD and useful for STATS)=-2.013 ATOMS45the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=873,883 COUPLING45Add an experimental value for each coupling (needed by SVD and useful for STATS)=1.872 ATOMS46the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=887,902 COUPLING46Add an experimental value for each coupling (needed by SVD and useful for STATS)=-0.23 ATOMS47the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=906,913 COUPLING47Add an experimental value for each coupling (needed by SVD and useful for STATS)=1.112 ATOMS48the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=917,925 COUPLING48Add an experimental value for each coupling (needed by SVD and useful for STATS)=1.188 ATOMS49the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=929,946 COUPLING49Add an experimental value for each coupling (needed by SVD and useful for STATS)=-0.944 ATOMS50the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=950,960 COUPLING50Add an experimental value for each coupling (needed by SVD and useful for STATS)=1.578 ATOMS51the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=964,979 COUPLING51Add an experimental value for each coupling (needed by SVD and useful for STATS)=-2.467 ATOMS52the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=1000,1018 COUPLING52Add an experimental value for each coupling (needed by SVD and useful for STATS)=0.797 ATOMS53the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=1022,1033 COUPLING53Add an experimental value for each coupling (needed by SVD and useful for STATS)=-0.917 ATOMS54the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=1037,1044 COUPLING54Add an experimental value for each coupling (needed by SVD and useful for STATS)=-1.881 ATOMS55the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=1048,1058 COUPLING55Add an experimental value for each coupling (needed by SVD and useful for STATS)=-1.135 ATOMS56the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=1062,1077 COUPLING56Add an experimental value for each coupling (needed by SVD and useful for STATS)=-1.868 ATOMS57the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=1081,1094 COUPLING57Add an experimental value for each coupling (needed by SVD and useful for STATS)=-0.143 ATOMS58the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=1098,1113 COUPLING58Add an experimental value for each coupling (needed by SVD and useful for STATS)=-3.068 ATOMS59the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=1117,1129 COUPLING59Add an experimental value for each coupling (needed by SVD and useful for STATS)=0.40 ATOMS60the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=1133,1148 COUPLING60Add an experimental value for each coupling (needed by SVD and useful for STATS)=-0.75 ATOMS61the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=1152,1172 COUPLING61Add an experimental value for each coupling (needed by SVD and useful for STATS)=-1.43 ATOMS62the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=1176,1191 COUPLING62Add an experimental value for each coupling (needed by SVD and useful for STATS)=-0.12 ATOMS63the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=1195,1215 COUPLING63Add an experimental value for each coupling (needed by SVD and useful for STATS)=-0.26 ATOMS64the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=1219,1222 COUPLING64Add an experimental value for each coupling (needed by SVD and useful for STATS)=0.15 ... RDC
RDCCalculates the (Residual) Dipolar Coupling between two atoms. This action has hidden defaults. More details ... LABELa label for the action so that its output can be referenced in the input to other actions=cacb GYROM Add the product of the gyromagnetic constants for the bond=45.2404 SCALE Add the scaling factor to take into account concentration and other effects=0.00105 ATOMS1the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=5,7 COUPLING1Add an experimental value for each coupling (needed by SVD and useful for STATS)=1.6670 ATOMS2the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=94,96 COUPLING2Add an experimental value for each coupling (needed by SVD and useful for STATS)=2.0980 ATOMS3the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=116,118 COUPLING3Add an experimental value for each coupling (needed by SVD and useful for STATS)=1.5750 ATOMS4the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=149,151 COUPLING4Add an experimental value for each coupling (needed by SVD and useful for STATS)=1.4430 ATOMS5the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=170,172 COUPLING5Add an experimental value for each coupling (needed by SVD and useful for STATS)=1.1530 ATOMS6the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=192,194 COUPLING6Add an experimental value for each coupling (needed by SVD and useful for STATS)=-0.6660 ATOMS7the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=206,208 COUPLING7Add an experimental value for each coupling (needed by SVD and useful for STATS)=0.0270 ATOMS8the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=225,227 COUPLING8Add an experimental value for each coupling (needed by SVD and useful for STATS)=-0.9520 ATOMS9the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=258,260 COUPLING9Add an experimental value for each coupling (needed by SVD and useful for STATS)=0.6260 ATOMS10the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=289,291 COUPLING10Add an experimental value for each coupling (needed by SVD and useful for STATS)=1.2600 ATOMS11the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=312,309 COUPLING11Add an experimental value for each coupling (needed by SVD and useful for STATS)=-0.9920 ATOMS12the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=341,343 COUPLING12Add an experimental value for each coupling (needed by SVD and useful for STATS)=0.5390 ATOMS13the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=355,357 COUPLING13Add an experimental value for each coupling (needed by SVD and useful for STATS)=0.6610 ATOMS14the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=374,376 COUPLING14Add an experimental value for each coupling (needed by SVD and useful for STATS)=1.3180 ATOMS15the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=441,443 COUPLING15Add an experimental value for each coupling (needed by SVD and useful for STATS)=0.6140 ATOMS16the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=492,494 COUPLING16Add an experimental value for each coupling (needed by SVD and useful for STATS)=1.3580 ATOMS17the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=543,545 COUPLING17Add an experimental value for each coupling (needed by SVD and useful for STATS)=2.4970 ATOMS18the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=565,567 COUPLING18Add an experimental value for each coupling (needed by SVD and useful for STATS)=1.2690 ATOMS19the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=606,603 COUPLING19Add an experimental value for each coupling (needed by SVD and useful for STATS)=0.0140 ATOMS20the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=612,614 COUPLING20Add an experimental value for each coupling (needed by SVD and useful for STATS)=-0.4080 ATOMS21the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=658,660 COUPLING21Add an experimental value for each coupling (needed by SVD and useful for STATS)=-0.4270 ATOMS22the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=682,684 COUPLING22Add an experimental value for each coupling (needed by SVD and useful for STATS)=-0.6910 ATOMS23the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=740,742 COUPLING23Add an experimental value for each coupling (needed by SVD and useful for STATS)=-1.9470 ATOMS24the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=757,759 COUPLING24Add an experimental value for each coupling (needed by SVD and useful for STATS)=-1.4360 ATOMS25the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=796,798 COUPLING25Add an experimental value for each coupling (needed by SVD and useful for STATS)=-0.2730 ATOMS26the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=849,851 COUPLING26Add an experimental value for each coupling (needed by SVD and useful for STATS)=1.5500 ATOMS27the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=873,875 COUPLING27Add an experimental value for each coupling (needed by SVD and useful for STATS)=-2.5000 ATOMS28the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=887,889 COUPLING28Add an experimental value for each coupling (needed by SVD and useful for STATS)=0.6950 ATOMS29the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=906,908 COUPLING29Add an experimental value for each coupling (needed by SVD and useful for STATS)=-1.1830 ATOMS30the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=929,931 COUPLING30Add an experimental value for each coupling (needed by SVD and useful for STATS)=-1.0310 ATOMS31the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=950,952 COUPLING31Add an experimental value for each coupling (needed by SVD and useful for STATS)=1.7140 ATOMS32the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=964,966 COUPLING32Add an experimental value for each coupling (needed by SVD and useful for STATS)=-0.9260 ATOMS33the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=983,985 COUPLING33Add an experimental value for each coupling (needed by SVD and useful for STATS)=0.6450 ATOMS34the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=1000,1002 COUPLING34Add an experimental value for each coupling (needed by SVD and useful for STATS)=-2.0780 ATOMS35the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=1022,1024 COUPLING35Add an experimental value for each coupling (needed by SVD and useful for STATS)=0.1580 ATOMS36the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=1037,1039 COUPLING36Add an experimental value for each coupling (needed by SVD and useful for STATS)=1.5560 ATOMS37the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=1048,1050 COUPLING37Add an experimental value for each coupling (needed by SVD and useful for STATS)=1.0670 ATOMS38the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=1098,1100 COUPLING38Add an experimental value for each coupling (needed by SVD and useful for STATS)=2.2970 ATOMS39the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=1117,1119 COUPLING39Add an experimental value for each coupling (needed by SVD and useful for STATS)=1.8100 ... RDC
# Metainference on chemical shifts cs_ca: METAINFERENCECalculates the Metainference energy for a set of experimental data. This action has hidden defaults. More details ARGthe labels of the scalars on which the bias will act=(cs\.ca-.*) PARARGreference values for the experimental data, these can be provided as arguments without derivatives=(cs\.expca-.*) SIGMA0 initial value of the uncertainty parameter=1.0 SIGMA_MIN minimum value of the uncertainty parameter=0.00001 SIGMA_MAX maximum value of the uncertainty parameter=10.0 DSIGMAmaximum MC move of the uncertainty parameter=0.5 NOISETYPE functional form of the noise (GAUSS,MGAUSS,OUTLIERS,MOUTLIERS,GENERIC)=GAUSS SIGMA_MEAN0starting value for the uncertainty in the mean estimate=0.277 WRITE_STRIDE write the status to a file every N steps, this can be used for restart/continuation=2500 STATUS_FILEwrite a file with all the data useful for restart/continuation of Metainference=MISTATUS cs_co: METAINFERENCECalculates the Metainference energy for a set of experimental data. This action has hidden defaults. More details ARGthe labels of the scalars on which the bias will act=(cs\.co-.*) PARARGreference values for the experimental data, these can be provided as arguments without derivatives=(cs\.expco-.*) SIGMA0 initial value of the uncertainty parameter=1.0 SIGMA_MIN minimum value of the uncertainty parameter=0.00001 SIGMA_MAX maximum value of the uncertainty parameter=10.0 DSIGMAmaximum MC move of the uncertainty parameter=0.5 NOISETYPE functional form of the noise (GAUSS,MGAUSS,OUTLIERS,MOUTLIERS,GENERIC)=GAUSS SIGMA_MEAN0starting value for the uncertainty in the mean estimate=0.277 WRITE_STRIDE write the status to a file every N steps, this can be used for restart/continuation=2500 STATUS_FILEwrite a file with all the data useful for restart/continuation of Metainference=MISTATUS cs_ha: METAINFERENCECalculates the Metainference energy for a set of experimental data. This action has hidden defaults. More details ARGthe labels of the scalars on which the bias will act=(cs\.ha-.*) PARARGreference values for the experimental data, these can be provided as arguments without derivatives=(cs\.expha-.*) SIGMA0 initial value of the uncertainty parameter=1.0 SIGMA_MIN minimum value of the uncertainty parameter=0.00001 SIGMA_MAX maximum value of the uncertainty parameter=10.0 DSIGMAmaximum MC move of the uncertainty parameter=0.5 NOISETYPE functional form of the noise (GAUSS,MGAUSS,OUTLIERS,MOUTLIERS,GENERIC)=GAUSS SIGMA_MEAN0starting value for the uncertainty in the mean estimate=0.277 WRITE_STRIDE write the status to a file every N steps, this can be used for restart/continuation=2500 STATUS_FILEwrite a file with all the data useful for restart/continuation of Metainference=MISTATUS cs_hn: METAINFERENCECalculates the Metainference energy for a set of experimental data. This action has hidden defaults. More details ARGthe labels of the scalars on which the bias will act=(cs\.hn-.*) PARARGreference values for the experimental data, these can be provided as arguments without derivatives=(cs\.exphn-.*) SIGMA0 initial value of the uncertainty parameter=1.0 SIGMA_MIN minimum value of the uncertainty parameter=0.00001 SIGMA_MAX maximum value of the uncertainty parameter=10.0 DSIGMAmaximum MC move of the uncertainty parameter=0.5 NOISETYPE functional form of the noise (GAUSS,MGAUSS,OUTLIERS,MOUTLIERS,GENERIC)=GAUSS SIGMA_MEAN0starting value for the uncertainty in the mean estimate=0.277 WRITE_STRIDE write the status to a file every N steps, this can be used for restart/continuation=2500 STATUS_FILEwrite a file with all the data useful for restart/continuation of Metainference=MISTATUS cs_nh: METAINFERENCECalculates the Metainference energy for a set of experimental data. This action has hidden defaults. More details ARGthe labels of the scalars on which the bias will act=(cs\.nh-.*) PARARGreference values for the experimental data, these can be provided as arguments without derivatives=(cs\.expnh-.*) SIGMA0 initial value of the uncertainty parameter=1.0 SIGMA_MIN minimum value of the uncertainty parameter=0.00001 SIGMA_MAX maximum value of the uncertainty parameter=10.0 DSIGMAmaximum MC move of the uncertainty parameter=0.5 NOISETYPE functional form of the noise (GAUSS,MGAUSS,OUTLIERS,MOUTLIERS,GENERIC)=GAUSS SIGMA_MEAN0starting value for the uncertainty in the mean estimate=0.277 WRITE_STRIDE write the status to a file every N steps, this can be used for restart/continuation=2500 STATUS_FILEwrite a file with all the data useful for restart/continuation of Metainference=MISTATUS
# Metainference on RDCs rdc_nh: METAINFERENCECalculates the Metainference energy for a set of experimental data. This action has hidden defaults. More details ARGthe labels of the scalars on which the bias will act=(nh\.rdc-.*) PARARGreference values for the experimental data, these can be provided as arguments without derivatives=(nh\.exp-.*) SIGMA0 initial value of the uncertainty parameter=1.0 SIGMA_MIN minimum value of the uncertainty parameter=0.00001 SIGMA_MAX maximum value of the uncertainty parameter=10.0 DSIGMAmaximum MC move of the uncertainty parameter=0.5 NOISETYPE functional form of the noise (GAUSS,MGAUSS,OUTLIERS,MOUTLIERS,GENERIC)=GAUSS SIGMA_MEAN0starting value for the uncertainty in the mean estimate=1.044 WRITE_STRIDE write the status to a file every N steps, this can be used for restart/continuation=2500 STATUS_FILEwrite a file with all the data useful for restart/continuation of Metainference=MISTATUS rdc_caha: METAINFERENCECalculates the Metainference energy for a set of experimental data. This action has hidden defaults. More details ARGthe labels of the scalars on which the bias will act=(caha\.rdc-.*) PARARGreference values for the experimental data, these can be provided as arguments without derivatives=(caha\.exp-.*) SIGMA0 initial value of the uncertainty parameter=1.0 SIGMA_MIN minimum value of the uncertainty parameter=0.00001 SIGMA_MAX maximum value of the uncertainty parameter=10.0 DSIGMAmaximum MC move of the uncertainty parameter=0.5 NOISETYPE functional form of the noise (GAUSS,MGAUSS,OUTLIERS,MOUTLIERS,GENERIC)=GAUSS SIGMA_MEAN0starting value for the uncertainty in the mean estimate=2.206 WRITE_STRIDE write the status to a file every N steps, this can be used for restart/continuation=2500 STATUS_FILEwrite a file with all the data useful for restart/continuation of Metainference=MISTATUS rdc_cn: METAINFERENCECalculates the Metainference energy for a set of experimental data. This action has hidden defaults. More details ARGthe labels of the scalars on which the bias will act=(cn\.rdc-.*) PARARGreference values for the experimental data, these can be provided as arguments without derivatives=(cn\.exp-.*) SIGMA0 initial value of the uncertainty parameter=1.0 SIGMA_MIN minimum value of the uncertainty parameter=0.00001 SIGMA_MAX maximum value of the uncertainty parameter=10.0 DSIGMAmaximum MC move of the uncertainty parameter=0.1 NOISETYPE functional form of the noise (GAUSS,MGAUSS,OUTLIERS,MOUTLIERS,GENERIC)=GAUSS SIGMA_MEAN0starting value for the uncertainty in the mean estimate=0.133 WRITE_STRIDE write the status to a file every N steps, this can be used for restart/continuation=2500 STATUS_FILEwrite a file with all the data useful for restart/continuation of Metainference=MISTATUS rdc_chn: METAINFERENCECalculates the Metainference energy for a set of experimental data. This action has hidden defaults. More details ARGthe labels of the scalars on which the bias will act=(chn\.rdc-.*) PARARGreference values for the experimental data, these can be provided as arguments without derivatives=(chn\.exp-.*) SIGMA0 initial value of the uncertainty parameter=1.0 SIGMA_MIN minimum value of the uncertainty parameter=0.00001 SIGMA_MAX maximum value of the uncertainty parameter=10.0 DSIGMAmaximum MC move of the uncertainty parameter=0.1 NOISETYPE functional form of the noise (GAUSS,MGAUSS,OUTLIERS,MOUTLIERS,GENERIC)=GAUSS SIGMA_MEAN0starting value for the uncertainty in the mean estimate=0.272 WRITE_STRIDE write the status to a file every N steps, this can be used for restart/continuation=2500 STATUS_FILEwrite a file with all the data useful for restart/continuation of Metainference=MISTATUS rdc_cac: METAINFERENCECalculates the Metainference energy for a set of experimental data. This action has hidden defaults. More details ARGthe labels of the scalars on which the bias will act=(cac\.rdc-.*) PARARGreference values for the experimental data, these can be provided as arguments without derivatives=(cac\.exp-.*) SIGMA0 initial value of the uncertainty parameter=1.0 SIGMA_MIN minimum value of the uncertainty parameter=0.00001 SIGMA_MAX maximum value of the uncertainty parameter=10.0 DSIGMAmaximum MC move of the uncertainty parameter=0.1 NOISETYPE functional form of the noise (GAUSS,MGAUSS,OUTLIERS,MOUTLIERS,GENERIC)=GAUSS SIGMA_MEAN0starting value for the uncertainty in the mean estimate=0.199 WRITE_STRIDE write the status to a file every N steps, this can be used for restart/continuation=2500 STATUS_FILEwrite a file with all the data useful for restart/continuation of Metainference=MISTATUS rdc_cacb: METAINFERENCECalculates the Metainference energy for a set of experimental data. This action has hidden defaults. More details ARGthe labels of the scalars on which the bias will act=(cacb\.rdc-.*) PARARGreference values for the experimental data, these can be provided as arguments without derivatives=(cacb\.exp-.*) SIGMA0 initial value of the uncertainty parameter=1.0 SIGMA_MIN minimum value of the uncertainty parameter=0.00001 SIGMA_MAX maximum value of the uncertainty parameter=10.0 DSIGMAmaximum MC move of the uncertainty parameter=0.1 NOISETYPE functional form of the noise (GAUSS,MGAUSS,OUTLIERS,MOUTLIERS,GENERIC)=GAUSS SIGMA_MEAN0starting value for the uncertainty in the mean estimate=0.131 WRITE_STRIDE write the status to a file every N steps, this can be used for restart/continuation=2500 STATUS_FILEwrite a file with all the data useful for restart/continuation of Metainference=MISTATUS
# printout PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=rdc_nh.*,rdc_caha.*,rdc_cn.*,rdc_chn.*,rdc_cac.*,rdc_cacb.* STRIDE the frequency with which the quantities of interest should be output=2500 FILEthe name of the file on which to output these quantities=COLVAR_MI_RDC PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=cs_ca.*,cs_co.*,cs_ha.*,cs_hn.*,cs_nh.* STRIDE the frequency with which the quantities of interest should be output=2500 FILEthe name of the file on which to output these quantities=COLVAR_MI_CS