Project ID: plumID:19.004
Source: MI-UBQ/8REP/plumed_8REP.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
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# infoMOLINFOThis command is used to provide information on the molecules that are present in your system. More detailsSTRUCTURE=../DATA/template.pdba file in pdb format containing a reference structure
# 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 detailsATOMS=1-1231 # and make protein wholethe numerical indexes for the set of atoms in the groupWHOLEMOLECULESThis action is used to rebuild molecules that can become split by the periodic boundary conditions. More detailsENTITY0=protthe atoms that make up a molecule that you wish to align
# chemical shifts cs:CS2BACKBONECalculates the backbone chemical shifts for a protein. This action has hidden defaults. More detailsATOMS=protThe atoms to be included in the calculation, eDATADIR=../DATAThe folder with the experimental chemical shiftsNOPBCignore the periodic boundary conditions when calculating distancesTEMPLATE=../DATA/template.pdbA PDB file of the protein system
# RDCsRDC...Calculates the (Residual) Dipolar Coupling between two atoms. This action has hidden defaults. More detailsLABEL=nha label for the action so that its output can be referenced in the input to other actionsGYROM=-72.5388Add the product of the gyromagnetic constants for the bondSCALE=0.001060Add the scaling factor to take into account concentration and other effectsATOMS1=20,21the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING1=8.17Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS2=37,38the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING2=-8.271Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS3=56,57the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING3=-10.489Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS4=76,77the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING4=-9.871Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS5=92,93the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING5=-9.152Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS6=114,115the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING6=-3.70Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS7=128,129the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING7=-6.461Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS8=161,162the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING8=-7.6340Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS9=168,169the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING9=7.528Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS10=190,191the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING10=-7.378Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS11=204,205the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING11=-6.947Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS12=223,224the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING12=-9.713Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS13=237,238the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING13=-9.851Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS14=256,257the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING14=-1.909Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS15=271,272the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING15=-0.041Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS16=287,288the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING16=10.513Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS17=316,317the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING17=4.071Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS18=327,328the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING18=-2.119Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS19=339,340the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING19=-11.814Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS20=353,354the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING20=-9.098Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS21=387,388the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING21=-2.948Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS22=401,402the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING22=-8.892Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS23=417,418the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING23=-8.223Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS24=439,440the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING24=-1.502Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS25=449,450the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING25=-7.176Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS26=471,472the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING26=-8.709Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS27=490,491the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING27=-4.284Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS28=507,508the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING28=-1.265Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS29=519,520the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING29=-8.258Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS30=541,542the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING30=-6.525Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS31=556,557the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING31=12.503Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS32=563,564the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING32=13.879Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS33=610,611the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING33=-10.701Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS34=622,623the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING34=-1.94Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS35=639,640the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING35=-7.874Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS36=656,657the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING36=-5.719Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS37=680,681the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING37=-7.679Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS38=699,700the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING38=-7.979Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS39=718,719the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING39=-4.239Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS40=738,739the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING40=-7.052Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS41=748,749the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING41=-9.05Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS42=755,756the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING42=10.826Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS43=777,778the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING43=-3.50Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS44=794,795the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING44=-5.857Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS45=813,814the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING45=6.788Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS46=828,829the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING46=16.983Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS47=847,848the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING47=6.3010Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS48=871,872the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING48=-6.761Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS49=885,886the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING49=-11.021Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS50=904,905the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING50=-10.855Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS51=915,916the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING51=-7.863Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS52=927,928the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING52=-10.403Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS53=948,949the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING53=-7.355Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS54=962,963the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING54=-6.911Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS55=981,982the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING55=-2.513Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS56=998,999the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING56=11.051Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS57=1020,1021the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING57=-10.721Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS58=1035,1036the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING58=-4.026Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS59=1046,1047the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING59=-11.32Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS60=1060,1061the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING60=-9.846Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS61=1079,1080the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING61=-8.736Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS62=1096,1097the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING62=-6.348Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS63=1115,1116the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING63=-4.552Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS64=1131,1132the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING64=-6.23Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS65=1150,1151the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING65=-3.34Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS66=1174,1175the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING66=-8.33Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS67=1193,1194the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING67=-5.46Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS68=1217,1218the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING68=-2.11Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS69=1224,1225the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING69=-1.12 ... RDCAdd an experimental value for each coupling (needed by SVD and useful for STATS)RDC...Calculates the (Residual) Dipolar Coupling between two atoms. This action has hidden defaults. More detailsLABEL=cahaa label for the action so that its output can be referenced in the input to other actionsGYROM=179.9319Add the product of the gyromagnetic constants for the bondSCALE=0.00125Add the scaling factor to take into account concentration and other effectsATOMS1=5,6the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING1=-16.4200Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS2=22,23the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING2=7.6090Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS3=39,40the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING3=12.1850Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS4=58,59the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING4=26.2980Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS5=78,79the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING5=23.6130Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS6=94,95the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING6=17.9660Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS7=116,117the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING7=16.8620Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS8=149,150the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING8=-11.4530Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS9=170,171the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING9=9.0170Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS10=192,193the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING10=11.3000Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS11=206,207the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING11=18.3460Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS12=225,226the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING12=24.7330Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS13=239,240the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING13=22.8980Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS14=258,259the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING14=8.3010Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS15=273,274the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING15=17.9190Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS16=289,290the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING16=-14.9170Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS17=312,313the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING17=-6.8720Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS18=329,330the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING18=24.8860Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS19=341,342the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING19=20.3720Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS20=355,356the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING20=6.7800Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS21=374,375the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING21=-28.1920Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS22=389,390the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING22=15.1620Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS23=403,404the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING23=-5.2050Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS24=419,420the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING24=15.6350Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS25=441,442the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING25=-36.4040Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS26=451,452the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING26=23.0280Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS27=473,474the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING27=5.2260Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS28=492,493the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING28=-22.9430Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS29=521,522the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING29=14.5000Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS30=543,544the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING30=16.4780Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS31=565,566the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING31=-37.9860Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS32=592,593the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING32=-3.4290Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS33=606,607the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING33=3.8040Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS34=612,613the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING34=5.4760Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS35=624,625the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING35=-11.6040Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS36=641,642the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING36=11.7480Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS37=658,659the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING37=12.5700Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS38=682,683the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING38=14.8130Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS39=701,702the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING39=16.8520Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS40=720,721the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING40=17.0260Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS41=740,741the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING41=16.8020Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS42=757,758the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING42=-14.5340Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS43=779,780the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING43=17.0350Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS44=796,797the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING44=2.1020Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS45=815,816the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING45=-36.6040Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS46=830,831the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING46=4.6550Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS47=849,850the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING47=-3.0650Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS48=873,874the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING48=12.8990Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS49=887,888the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING49=-20.8260Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS50=906,907the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING50=8.9290Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS51=929,930the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING51=17.2540Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS52=950,951the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING52=-20.7590Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS53=964,965the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING53=18.9480Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS54=983,984the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING54=5.4260Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS55=1000,1001the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING55=6.7040Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS56=1022,1023the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING56=6.7840Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS57=1037,1038the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING57=25.4700Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS58=1048,1049the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING58=26.9410Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS59=1062,1063the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING59=23.7840Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS60=1081,1082the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING60=17.0500Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS61=1098,1099the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING61=15.7550Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS62=1117,1118the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING62=13.8650 ... RDCAdd an experimental value for each coupling (needed by SVD and useful for STATS)RDC...Calculates the (Residual) Dipolar Coupling between two atoms. This action has hidden defaults. More detailsLABEL=cna label for the action so that its output can be referenced in the input to other actionsGYROM=-18.2385Add the product of the gyromagnetic constants for the bondSCALE=0.00117Add the scaling factor to take into account concentration and other effectsATOMS1=18,20the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING1=-0.816Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS2=35,37the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING2=2.106Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS3=54,56the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING3=-0.142Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS4=74,76the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING4=0.795Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS5=90,92the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING5=-0.48Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS6=112,114the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING6=0.106Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS7=126,128the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING7=2.03Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS8=166,168the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING8=-0.963Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS9=188,190the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING9=1.763Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS10=202,204the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING10=-0.732Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS11=221,223the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING11=0.477Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS12=235,237the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING12=-0.533Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS13=254,256the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING13=-0.756Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS14=269,271the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING14=-0.697Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS15=285,287the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING15=-0.81Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS16=314,316the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING16=-1.026Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS17=325,327the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING17=-0.522Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS18=351,353the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING18=0.258Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS19=385,387the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING19=2.523Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS20=399,401the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING20=-1.161Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS21=415,417the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING21=1.146Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS22=437,439the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING22=-0.206Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS23=447,449the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING23=1.023Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS24=469,471the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING24=-0.131Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS25=488,490the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING25=-0.578Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS26=505,507the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING26=2.014Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS27=517,519the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING27=-1.116Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS28=539,541the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING28=0.398Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS29=554,556the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING29=-0.867Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS30=561,563the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING30=-0.915Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS31=608,610the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING31=1.425Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS32=620,622the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING32=-0.792Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS33=637,639the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING33=1.895Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS34=654,656the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING34=-1.146Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS35=678,680the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING35=1.391Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS36=697,699the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING36=-0.748Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS37=716,718the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING37=-0.174Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS38=736,738the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING38=-0.887Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS39=746,748the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING39=1.567Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS40=753,755the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING40=0.012Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS41=775,777the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING41=0.97Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS42=792,794the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING42=-0.773Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS43=811,813the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING43=-0.377Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS44=826,828the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING44=0.089Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS45=845,847the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING45=-0.963Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS46=869,871the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING46=1.946Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS47=883,885the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING47=-0.31Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS48=902,904the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING48=0.795Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS49=913,915the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING49=1.212Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS50=925,927the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING50=-0.621Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS51=946,948the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING51=2.017Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS52=960,962the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING52=-0.684Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS53=979,981the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING53=-0.443Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS54=996,998the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING54=1.373Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS55=1018,1020the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING55=0.036Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS56=1033,1035the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING56=-0.301Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS57=1044,1046the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING57=0.649Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS58=1058,1060the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING58=-0.389Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS59=1077,1079the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING59=1.188Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS60=1094,1096the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING60=-0.258Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS61=1113,1115the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING61=0.375Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS62=1129,1131the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING62=1.43Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS63=1148,1150the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING63=-0.65Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS64=1172,1174the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING64=0.82Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS65=1191,1193the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING65=-0.34Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS66=1215,1217the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING66=0.39Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS67=1222,1224the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING67=0.49 ... RDCAdd an experimental value for each coupling (needed by SVD and useful for STATS)RDC...Calculates the (Residual) Dipolar Coupling between two atoms. This action has hidden defaults. More detailsLABEL=chna label for the action so that its output can be referenced in the input to other actionsGYROM=179.9319Add the product of the gyromagnetic constants for the bondSCALE=0.00100Add the scaling factor to take into account concentration and other effectsATOMS1=18,21the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING1=1.608Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS2=35,38the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING2=-2.927Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS3=54,57the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING3=2.066Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS4=74,77the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING4=1.343Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS5=90,93the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING5=2.683Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS6=112,115the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING6=1.73Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS7=126,129the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING7=-1.128Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS8=166,169the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING8=1.057Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS9=188,191the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING9=-1.491Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS10=202,205the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING10=1.933Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS11=221,224the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING11=1.481Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS12=235,238the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING12=1.874Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS13=254,257the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING13=3.199Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS14=269,272the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING14=0.896Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS15=285,288the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING15=0.442Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS16=314,317the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING16=0.783Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS17=325,328the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING17=2.076Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS18=351,354the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING18=2.228Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS19=385,388the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING19=-3.881Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS20=399,402the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING20=3.717Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS21=415,418the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING21=0.428Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS22=437,440the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING22=-0.282Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS23=447,450the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING23=-0.815Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS24=469,472the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING24=2.36Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS25=488,491the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING25=2.888Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS26=505,508the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING26=-3.772Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS27=517,520the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING27=2.723Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS28=539,542the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING28=1.986Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS29=554,557the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING29=0.433Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS30=561,564the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING30=-1.019Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS31=608,611the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING31=-0.012Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS32=620,623the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING32=1.97Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS33=637,640the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING33=-2.032Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS34=654,657the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING34=2.815Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS35=678,681the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING35=-0.11Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS36=697,700the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING36=2.554Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS37=716,719the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING37=2.326Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS38=736,739the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING38=1.547Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS39=746,749the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING39=-0.448Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS40=753,756the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING40=-2.255Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS41=775,778the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING41=-1.941Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS42=792,795the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING42=2.437Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS43=811,814the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING43=-0.641Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS44=826,829the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING44=-3.451Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS45=845,848the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING45=1.361Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS46=869,872the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING46=-2.759Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS47=883,886the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING47=2.312Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS48=902,905the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING48=-0.237Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS49=913,916the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING49=-0.97Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS50=925,928the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING50=3.004Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS51=946,949the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING51=-2.136Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS52=960,963the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING52=1.996Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS53=979,982the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING53=2.422Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS54=996,999the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING54=-5.048Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS55=1018,1021the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING55=1.908Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS56=1033,1036the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING56=2.365Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS57=1044,1047the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING57=1.784Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS58=1058,1061the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING58=2.897Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS59=1077,1080the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING59=0.281Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS60=1094,1097the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING60=1.59Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS61=1113,1116the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING61=1.261Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS62=1129,1132the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING62=-2.42Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS63=1148,1151the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING63=2.60Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS64=1172,1175the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING64=0.57Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS65=1191,1194the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING65=1.35Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS66=1222,1225the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING66=-0.77 ... RDCAdd an experimental value for each coupling (needed by SVD and useful for STATS)RDC...Calculates the (Residual) Dipolar Coupling between two atoms. This action has hidden defaults. More detailsLABEL=caca label for the action so that its output can be referenced in the input to other actionsGYROM=45.2404Add the product of the gyromagnetic constants for the bondSCALE=0.00115Add the scaling factor to take into account concentration and other effectsATOMS1=5,18the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING1=-2.42Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS2=22,35the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING2=0.613Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS3=39,54the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING3=-1.055Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS4=58,74the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING4=-2.473Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS5=78,90the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING5=-0.279Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS6=94,112the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING6=-3.134Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS7=116,126the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING7=0.164Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS8=149,159the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING8=-1.594Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS9=163,166the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING9=-0.889Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS10=192,202the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING10=1.532Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS11=206,221the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING11=-2.609Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS12=225,235the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING12=1.769Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS13=239,254the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING13=-3.139Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS14=258,269the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING14=1.096Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS15=273,285the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING15=-2.139Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS16=312,314the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING16=0.518Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS17=318,325the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING17=-2.197Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS18=329,337the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING18=-0.73Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS19=341,351the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING19=-0.596Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS20=374,385the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING20=0.769Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS21=389,399the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING21=1.414Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS22=403,415the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING22=-2.46Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS23=419,437the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING23=2.492Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS24=441,447the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING24=0.451Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS25=451,469the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING25=-0.269Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS26=473,488the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING26=-0.695Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS27=492,505the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING27=1.361Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS28=509,517the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING28=1.297Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS29=521,539the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING29=-2.416Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS30=543,554the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING30=-2.354Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS31=558,561the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING31=-0.225Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS32=606,608the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING32=-0.587Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS33=612,620the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING33=0.714Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS34=624,637the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING34=-0.373Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS35=658,678the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING35=-1.944Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS36=682,697the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING36=2.246Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS37=720,736the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING37=2.34Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS38=740,746the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING38=-1.573Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS39=750,753the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING39=1.165Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS40=757,775the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING40=1.997Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS41=779,792the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING41=-0.735Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS42=796,811the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING42=0.67Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS43=815,826the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING43=1.165Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS44=842,845the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING44=-2.013Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS45=873,883the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING45=1.872Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS46=887,902the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING46=-0.23Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS47=906,913the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING47=1.112Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS48=917,925the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING48=1.188Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS49=929,946the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING49=-0.944Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS50=950,960the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING50=1.578Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS51=964,979the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING51=-2.467Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS52=1000,1018the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING52=0.797Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS53=1022,1033the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING53=-0.917Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS54=1037,1044the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING54=-1.881Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS55=1048,1058the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING55=-1.135Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS56=1062,1077the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING56=-1.868Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS57=1081,1094the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING57=-0.143Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS58=1098,1113the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING58=-3.068Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS59=1117,1129the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING59=0.40Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS60=1133,1148the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING60=-0.75Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS61=1152,1172the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING61=-1.43Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS62=1176,1191the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING62=-0.12Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS63=1195,1215the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING63=-0.26Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS64=1219,1222the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING64=0.15 ... RDCAdd an experimental value for each coupling (needed by SVD and useful for STATS)RDC...Calculates the (Residual) Dipolar Coupling between two atoms. This action has hidden defaults. More detailsLABEL=cacba label for the action so that its output can be referenced in the input to other actionsGYROM=45.2404Add the product of the gyromagnetic constants for the bondSCALE=0.00105Add the scaling factor to take into account concentration and other effectsATOMS1=5,7the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING1=1.6670Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS2=94,96the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING2=2.0980Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS3=116,118the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING3=1.5750Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS4=149,151the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING4=1.4430Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS5=170,172the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING5=1.1530Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS6=192,194the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING6=-0.6660Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS7=206,208the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING7=0.0270Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS8=225,227the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING8=-0.9520Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS9=258,260the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING9=0.6260Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS10=289,291the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING10=1.2600Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS11=312,309the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING11=-0.9920Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS12=341,343the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING12=0.5390Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS13=355,357the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING13=0.6610Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS14=374,376the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING14=1.3180Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS15=441,443the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING15=0.6140Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS16=492,494the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING16=1.3580Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS17=543,545the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING17=2.4970Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS18=565,567the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING18=1.2690Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS19=606,603the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING19=0.0140Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS20=612,614the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING20=-0.4080Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS21=658,660the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING21=-0.4270Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS22=682,684the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING22=-0.6910Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS23=740,742the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING23=-1.9470Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS24=757,759the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING24=-1.4360Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS25=796,798the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING25=-0.2730Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS26=849,851the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING26=1.5500Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS27=873,875the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING27=-2.5000Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS28=887,889the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING28=0.6950Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS29=906,908the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING29=-1.1830Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS30=929,931the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING30=-1.0310Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS31=950,952the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING31=1.7140Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS32=964,966the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING32=-0.9260Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS33=983,985the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING33=0.6450Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS34=1000,1002the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING34=-2.0780Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS35=1022,1024the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING35=0.1580Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS36=1037,1039the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING36=1.5560Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS37=1048,1050the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING37=1.0670Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS38=1098,1100the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING38=2.2970Add an experimental value for each coupling (needed by SVD and useful for STATS)ATOMS39=1117,1119the couple of atoms involved in each of the bonds for which you wish to calculate the RDCCOUPLING39=1.8100 ... RDCAdd an experimental value for each coupling (needed by SVD and useful for STATS)
# Metainference on chemical shifts cs_ca:METAINFERENCECalculates the Metainference energy for a set of experimental data. This action has hidden defaults. More detailsARG=(cs\.cathe labels of the scalars on which the bias will actPARARG=(cs\.expcareference values for the experimental data, these can be provided as arguments without derivativesSIGMA0=1.0initial value of the uncertainty parameterSIGMA_MIN=0.00001minimum value of the uncertainty parameterSIGMA_MAX=10.0maximum value of the uncertainty parameterDSIGMA=0.5maximum MC move of the uncertainty parameterNOISETYPE=GAUSSfunctional form of the noise (GAUSS,MGAUSS,OUTLIERS,MOUTLIERS,GENERIC)SIGMA_MEAN0=0.392starting value for the uncertainty in the mean estimateWRITE_STRIDE=2500write the status to a file every N steps, this can be used for restart/continuationSTATUS_FILE=MISTATUS cs_co:write a file with all the data useful for restart/continuation of MetainferenceMETAINFERENCECalculates the Metainference energy for a set of experimental data. This action has hidden defaults. More detailsARG=(cs\.cothe labels of the scalars on which the bias will actPARARG=(cs\.expcoreference values for the experimental data, these can be provided as arguments without derivativesSIGMA0=1.0initial value of the uncertainty parameterSIGMA_MIN=0.00001minimum value of the uncertainty parameterSIGMA_MAX=10.0maximum value of the uncertainty parameterDSIGMA=0.5maximum MC move of the uncertainty parameterNOISETYPE=GAUSSfunctional form of the noise (GAUSS,MGAUSS,OUTLIERS,MOUTLIERS,GENERIC)SIGMA_MEAN0=0.392starting value for the uncertainty in the mean estimateWRITE_STRIDE=2500write the status to a file every N steps, this can be used for restart/continuationSTATUS_FILE=MISTATUS cs_ha:write a file with all the data useful for restart/continuation of MetainferenceMETAINFERENCECalculates the Metainference energy for a set of experimental data. This action has hidden defaults. More detailsARG=(cs\.hathe labels of the scalars on which the bias will actPARARG=(cs\.exphareference values for the experimental data, these can be provided as arguments without derivativesSIGMA0=1.0initial value of the uncertainty parameterSIGMA_MIN=0.00001minimum value of the uncertainty parameterSIGMA_MAX=10.0maximum value of the uncertainty parameterDSIGMA=0.5maximum MC move of the uncertainty parameterNOISETYPE=GAUSSfunctional form of the noise (GAUSS,MGAUSS,OUTLIERS,MOUTLIERS,GENERIC)SIGMA_MEAN0=0.392starting value for the uncertainty in the mean estimateWRITE_STRIDE=2500write the status to a file every N steps, this can be used for restart/continuationSTATUS_FILE=MISTATUS cs_hn:write a file with all the data useful for restart/continuation of MetainferenceMETAINFERENCECalculates the Metainference energy for a set of experimental data. This action has hidden defaults. More detailsARG=(cs\.hnthe labels of the scalars on which the bias will actPARARG=(cs\.exphnreference values for the experimental data, these can be provided as arguments without derivativesSIGMA0=1.0initial value of the uncertainty parameterSIGMA_MIN=0.00001minimum value of the uncertainty parameterSIGMA_MAX=10.0maximum value of the uncertainty parameterDSIGMA=0.5maximum MC move of the uncertainty parameterNOISETYPE=GAUSSfunctional form of the noise (GAUSS,MGAUSS,OUTLIERS,MOUTLIERS,GENERIC)SIGMA_MEAN0=0.392starting value for the uncertainty in the mean estimateWRITE_STRIDE=2500write the status to a file every N steps, this can be used for restart/continuationSTATUS_FILE=MISTATUS cs_nh:write a file with all the data useful for restart/continuation of MetainferenceMETAINFERENCECalculates the Metainference energy for a set of experimental data. This action has hidden defaults. More detailsARG=(cs\.nhthe labels of the scalars on which the bias will actPARARG=(cs\.expnhreference values for the experimental data, these can be provided as arguments without derivativesSIGMA0=1.0initial value of the uncertainty parameterSIGMA_MIN=0.00001minimum value of the uncertainty parameterSIGMA_MAX=10.0maximum value of the uncertainty parameterDSIGMA=0.5maximum MC move of the uncertainty parameterNOISETYPE=GAUSSfunctional form of the noise (GAUSS,MGAUSS,OUTLIERS,MOUTLIERS,GENERIC)SIGMA_MEAN0=0.392starting value for the uncertainty in the mean estimateWRITE_STRIDE=2500write the status to a file every N steps, this can be used for restart/continuationSTATUS_FILE=MISTATUSwrite a file with all the data useful for restart/continuation of Metainference
# Metainference on RDCs rdc_nh:METAINFERENCECalculates the Metainference energy for a set of experimental data. This action has hidden defaults. More detailsARG=(nh\.rdcthe labels of the scalars on which the bias will actPARARG=(nh\.expreference values for the experimental data, these can be provided as arguments without derivativesSIGMA0=1.0initial value of the uncertainty parameterSIGMA_MIN=0.00001minimum value of the uncertainty parameterSIGMA_MAX=10.0maximum value of the uncertainty parameterDSIGMA=0.5maximum MC move of the uncertainty parameterNOISETYPE=GAUSSfunctional form of the noise (GAUSS,MGAUSS,OUTLIERS,MOUTLIERS,GENERIC)SIGMA_MEAN0=1.476starting value for the uncertainty in the mean estimateWRITE_STRIDE=2500write the status to a file every N steps, this can be used for restart/continuationSTATUS_FILE=MISTATUS rdc_caha:write a file with all the data useful for restart/continuation of MetainferenceMETAINFERENCECalculates the Metainference energy for a set of experimental data. This action has hidden defaults. More detailsARG=(caha\.rdcthe labels of the scalars on which the bias will actPARARG=(caha\.expreference values for the experimental data, these can be provided as arguments without derivativesSIGMA0=1.0initial value of the uncertainty parameterSIGMA_MIN=0.00001minimum value of the uncertainty parameterSIGMA_MAX=10.0maximum value of the uncertainty parameterDSIGMA=0.5maximum MC move of the uncertainty parameterNOISETYPE=GAUSSfunctional form of the noise (GAUSS,MGAUSS,OUTLIERS,MOUTLIERS,GENERIC)SIGMA_MEAN0=3.120starting value for the uncertainty in the mean estimateWRITE_STRIDE=2500write the status to a file every N steps, this can be used for restart/continuationSTATUS_FILE=MISTATUS rdc_cn:write a file with all the data useful for restart/continuation of MetainferenceMETAINFERENCECalculates the Metainference energy for a set of experimental data. This action has hidden defaults. More detailsARG=(cn\.rdcthe labels of the scalars on which the bias will actPARARG=(cn\.expreference values for the experimental data, these can be provided as arguments without derivativesSIGMA0=1.0initial value of the uncertainty parameterSIGMA_MIN=0.00001minimum value of the uncertainty parameterSIGMA_MAX=10.0maximum value of the uncertainty parameterDSIGMA=0.1maximum MC move of the uncertainty parameterNOISETYPE=GAUSSfunctional form of the noise (GAUSS,MGAUSS,OUTLIERS,MOUTLIERS,GENERIC)SIGMA_MEAN0=0.188starting value for the uncertainty in the mean estimateWRITE_STRIDE=2500write the status to a file every N steps, this can be used for restart/continuationSTATUS_FILE=MISTATUS rdc_chn:write a file with all the data useful for restart/continuation of MetainferenceMETAINFERENCECalculates the Metainference energy for a set of experimental data. This action has hidden defaults. More detailsARG=(chn\.rdcthe labels of the scalars on which the bias will actPARARG=(chn\.expreference values for the experimental data, these can be provided as arguments without derivativesSIGMA0=1.0initial value of the uncertainty parameterSIGMA_MIN=0.00001minimum value of the uncertainty parameterSIGMA_MAX=10.0maximum value of the uncertainty parameterDSIGMA=0.1maximum MC move of the uncertainty parameterNOISETYPE=GAUSSfunctional form of the noise (GAUSS,MGAUSS,OUTLIERS,MOUTLIERS,GENERIC)SIGMA_MEAN0=0.384starting value for the uncertainty in the mean estimateWRITE_STRIDE=2500write the status to a file every N steps, this can be used for restart/continuationSTATUS_FILE=MISTATUS rdc_cac:write a file with all the data useful for restart/continuation of MetainferenceMETAINFERENCECalculates the Metainference energy for a set of experimental data. This action has hidden defaults. More detailsARG=(cac\.rdcthe labels of the scalars on which the bias will actPARARG=(cac\.expreference values for the experimental data, these can be provided as arguments without derivativesSIGMA0=1.0initial value of the uncertainty parameterSIGMA_MIN=0.00001minimum value of the uncertainty parameterSIGMA_MAX=10.0maximum value of the uncertainty parameterDSIGMA=0.1maximum MC move of the uncertainty parameterNOISETYPE=GAUSSfunctional form of the noise (GAUSS,MGAUSS,OUTLIERS,MOUTLIERS,GENERIC)SIGMA_MEAN0=0.281starting value for the uncertainty in the mean estimateWRITE_STRIDE=2500write the status to a file every N steps, this can be used for restart/continuationSTATUS_FILE=MISTATUS rdc_cacb:write a file with all the data useful for restart/continuation of MetainferenceMETAINFERENCECalculates the Metainference energy for a set of experimental data. This action has hidden defaults. More detailsARG=(cacb\.rdcthe labels of the scalars on which the bias will actPARARG=(cacb\.expreference values for the experimental data, these can be provided as arguments without derivativesSIGMA0=1.0initial value of the uncertainty parameterSIGMA_MIN=0.00001minimum value of the uncertainty parameterSIGMA_MAX=10.0maximum value of the uncertainty parameterDSIGMA=0.1maximum MC move of the uncertainty parameterNOISETYPE=GAUSSfunctional form of the noise (GAUSS,MGAUSS,OUTLIERS,MOUTLIERS,GENERIC)SIGMA_MEAN0=0.185starting value for the uncertainty in the mean estimateWRITE_STRIDE=2500write the status to a file every N steps, this can be used for restart/continuationSTATUS_FILE=MISTATUSwrite a file with all the data useful for restart/continuation of Metainference
# printoutPrint quantities to a file. More detailsARG=rdc_nh.*,rdc_caha.*,rdc_cn.*,rdc_chn.*,rdc_cac.*,rdc_cacbthe labels of the values that you would like to print to the fileSTRIDE=2500the frequency with which the quantities of interest should be outputFILE=COLVAR_MI_RDCthe name of the file on which to output these quantitiesPrint quantities to a file. More detailsARG=cs_ca.*,cs_co.*,cs_ha.*,cs_hn.*,cs_nhthe labels of the values that you would like to print to the fileSTRIDE=2500the frequency with which the quantities of interest should be outputFILE=COLVAR_MI_CSthe name of the file on which to output these quantities