Project ID: plumID:23.041
Source: 01-7p6a/2-Production/cc-0.7/plumed_EMMI.dat
Originally used with PLUMED version: 2.10
Stable: zipped raw stdout - zipped raw stderr - stderr
Master: zipped raw stdout - zipped raw stderr - stderr
# if you are restarting the run, please uncomment this line #RESTART # include topology infoMOLINFOThis command is used to provide information on the molecules that are present in your system. More detailsSTRUCTURE=../../1-Data/step3_input_xtc.pdba file in pdb format containing a reference structureWHOLE# define map atoms The MOLINFO action with label calculates somethingsystem-map:The reference structure is whole, iGROUPDefine 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 detailsNDX_FILE=../../1-Data/index.ndxthe name of index file (gromacs syntax)NDX_GROUP=System-MAP # define protein atoms The GROUP action with label system-map calculates somethingsystem-pro:the name of the group to be imported (gromacs syntax) - first group found is used by defaultGROUPDefine 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 detailsNDX_FILE=../../1-Data/index.ndxthe name of index file (gromacs syntax)NDX_GROUP=System-PRO # make protein whole The GROUP action with label system-pro calculates somethingthe name of the group to be imported (gromacs syntax) - first group found is used by defaultWHOLEMOLECULESThis action is used to rebuild molecules that can become split by the periodic boundary conditions. More detailsADDREFERENCEDefine the reference position of the first atom of each entity using a PDB fileEMSTDefine atoms sequence in entities using an Euclidean minimum spanning treeENTITY0=system-prothe atoms that make up a molecule that you wish to alignSTRIDE=4 # Wrap water around protein wrap-at:the frequency with which molecules are reassembledGROUPDefine 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 detailsNDX_FILE=index-wrap.ndxthe name of index file (gromacs syntax)NDX_GROUP=Wrap-ATOMS The GROUP action with label wrap-at calculates somethingwrap-ar:the name of the group to be imported (gromacs syntax) - first group found is used by defaultGROUPDefine 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 detailsNDX_FILE=index-wrap.ndxthe name of index file (gromacs syntax)NDX_GROUP=Wrap-AROUND The GROUP action with label wrap-ar calculates somethingthe name of the group to be imported (gromacs syntax) - first group found is used by defaultWRAPAROUNDRebuild periodic boundary conditions around chosen atoms. More detailsATOMS=wrap-atwrapped atomsAROUND=wrap-arreference atomsPAIRPair atoms in AROUND and ATOMS groupsSTRIDE=4the frequency with which molecules are reassembled
# create EMMI scoreEMMIVOX... # name of this actionBayesian single-structure and ensemble refinement with cryo-EM maps. More detailsLABEL=emmi # general parameters - do not change this! # NL_STRIDE: update neighbor list stride # NL_DIST_CUTOFF: distance cutoff in nm # NL_GAUSS_CUTOFF: cutoff based on the Gaussian sigmaa label for the action so that its output can be referenced in the input to other actionsTEMP=300.0temperatureNL_STRIDE=50neighbor list update frequencyNL_DIST_CUTOFF=1.0neighbor list distance cutoffNL_GAUSS_CUTOFF=3.0 # define atoms for cryo-EM restraint and read experimental dataneighbor list Gaussian sigma cutoffATOMS=system-mapatoms used in the calculation of the density map, typically all heavy atomsDATA_FILE=emd_plumed_aligned.dat # info about the experimental mapfile with cryo-EM mapNORM_DENSITY=687.556335integral of experimental densityRESOLUTION=0.19 # data likelihood (or noise model): Marginalcryo-EM map resolutionSIGMA_MIN=0.2minimum density errorGPU# output: in production write with the frequency at which XTC/TRR are writtencalculate EMMIVOX on GPU with LibtorchSTATUS_FILE=EMMIStatuswrite a file with all the data useful for restartWRITE_STRIDE=5000 # comment this if you have a hetero-complexstride for writing status fileBFACT_NOCHAIN# in production, you should sample BfactorsDo not use chain ID for Bfactor MCDBFACT=0.05Bfactor MC stepMCBFACT_STRIDE=500Bfactor MC strideBFACT_SIGMA=0.1 # scale factorBfactor sigma priorSCALE=1.400000 # correlationscale factorCORRELATION...calculate correlation coefficient
# in production, apply bias to system # translate into bias - updated every 2/4 time steps # if simulation crashes, change to STRIDE=2 # IMPORTANT: in this case, update WHOLEMOLECULES and WRAPAROUND # STRIDE parameters as well! # emr: BIASVALUE ARG=emmi.scoreb STRIDE=2 The EMMIVOX action with label emmi calculates the following quantities:emr:
Quantity Description emmi.scoreb Bayesian score emmi.scale scale factor emmi.offset offset emmi.accB Bfactor MC acceptance emmi.kbt temperature in energy unit emmi.corr correlation coefficient BIASVALUETakes the value of one variable and use it as a bias More detailsARG=emmi.scorebthe input for this action is the scalar output from one or more other actionsSTRIDE=4 # # include water positional restraint The BIASVALUE action with label emr calculates the following quantities:the frequency with which the forces due to the bias should be calculated
Quantity Description emr.bias the instantaneous value of the bias potential emr._bias one or multiple instances of this quantity can be referenced elsewhere in the input file INCLUDEIncludes an external input file, similar to #include in C preprocessor. More details. Show included fileFILE=../../1-Data/plumed_posres.dat # The command: # INCLUDE FILE=../../1-Data/plumed_posres.dat # ensures PLUMED loads the contents of the file called ../../1-Data/plumed_posres.dat # The contents of this file are shown below (click the red comment to hide them).file to be included
# CV definition The INCLUDE action with label ../../1-Data/plumed_posres.dat calculates somethingd1:DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8336,167 The DISTANCE action with label d1 calculates the following quantities:the pair of atom that we are calculating the distance betweend2:
Quantity Description d1.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8339,1105 The DISTANCE action with label d2 calculates the following quantities:the pair of atom that we are calculating the distance betweend3:
Quantity Description d2.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8342,539 The DISTANCE action with label d3 calculates the following quantities:the pair of atom that we are calculating the distance betweend4:
Quantity Description d3.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8345,5678 The DISTANCE action with label d4 calculates the following quantities:the pair of atom that we are calculating the distance betweend5:
Quantity Description d4.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8348,740 The DISTANCE action with label d5 calculates the following quantities:the pair of atom that we are calculating the distance betweend6:
Quantity Description d5.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8351,198 The DISTANCE action with label d6 calculates the following quantities:the pair of atom that we are calculating the distance betweend7:
Quantity Description d6.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8354,2731 The DISTANCE action with label d7 calculates the following quantities:the pair of atom that we are calculating the distance betweend8:
Quantity Description d7.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8357,1280 The DISTANCE action with label d8 calculates the following quantities:the pair of atom that we are calculating the distance betweend9:
Quantity Description d8.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8360,1228 The DISTANCE action with label d9 calculates the following quantities:the pair of atom that we are calculating the distance betweend10:
Quantity Description d9.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8363,6229 The DISTANCE action with label d10 calculates the following quantities:the pair of atom that we are calculating the distance betweend11:
Quantity Description d10.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8366,521 The DISTANCE action with label d11 calculates the following quantities:the pair of atom that we are calculating the distance betweend12:
Quantity Description d11.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8369,6432 The DISTANCE action with label d12 calculates the following quantities:the pair of atom that we are calculating the distance betweend13:
Quantity Description d12.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8372,5622 The DISTANCE action with label d13 calculates the following quantities:the pair of atom that we are calculating the distance betweend14:
Quantity Description d13.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8375,1137 The DISTANCE action with label d14 calculates the following quantities:the pair of atom that we are calculating the distance betweend15:
Quantity Description d14.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8378,5230 The DISTANCE action with label d15 calculates the following quantities:the pair of atom that we are calculating the distance betweend16:
Quantity Description d15.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8381,5430 The DISTANCE action with label d16 calculates the following quantities:the pair of atom that we are calculating the distance betweend17:
Quantity Description d16.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8384,1195 The DISTANCE action with label d17 calculates the following quantities:the pair of atom that we are calculating the distance betweend18:
Quantity Description d17.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8387,93 The DISTANCE action with label d18 calculates the following quantities:the pair of atom that we are calculating the distance betweend19:
Quantity Description d18.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8390,2984 The DISTANCE action with label d19 calculates the following quantities:the pair of atom that we are calculating the distance betweend20:
Quantity Description d19.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8393,4651 The DISTANCE action with label d20 calculates the following quantities:the pair of atom that we are calculating the distance betweend21:
Quantity Description d20.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8396,2772 The DISTANCE action with label d21 calculates the following quantities:the pair of atom that we are calculating the distance betweend22:
Quantity Description d21.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8399,3872 The DISTANCE action with label d22 calculates the following quantities:the pair of atom that we are calculating the distance betweend23:
Quantity Description d22.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8402,751 The DISTANCE action with label d23 calculates the following quantities:the pair of atom that we are calculating the distance betweend24:
Quantity Description d23.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8405,1834 The DISTANCE action with label d24 calculates the following quantities:the pair of atom that we are calculating the distance betweend25:
Quantity Description d24.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8408,677 The DISTANCE action with label d25 calculates the following quantities:the pair of atom that we are calculating the distance betweend26:
Quantity Description d25.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8411,1865 The DISTANCE action with label d26 calculates the following quantities:the pair of atom that we are calculating the distance betweend27:
Quantity Description d26.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8414,4398 The DISTANCE action with label d27 calculates the following quantities:the pair of atom that we are calculating the distance betweend28:
Quantity Description d27.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8417,2895 The DISTANCE action with label d28 calculates the following quantities:the pair of atom that we are calculating the distance betweend29:
Quantity Description d28.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8420,2947 The DISTANCE action with label d29 calculates the following quantities:the pair of atom that we are calculating the distance betweend30:
Quantity Description d29.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8423,2188 The DISTANCE action with label d30 calculates the following quantities:the pair of atom that we are calculating the distance betweend31:
Quantity Description d30.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8426,3098 The DISTANCE action with label d31 calculates the following quantities:the pair of atom that we are calculating the distance betweend32:
Quantity Description d31.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8429,621 The DISTANCE action with label d32 calculates the following quantities:the pair of atom that we are calculating the distance betweend33:
Quantity Description d32.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8432,2804 The DISTANCE action with label d33 calculates the following quantities:the pair of atom that we are calculating the distance betweend34:
Quantity Description d33.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8435,688 The DISTANCE action with label d34 calculates the following quantities:the pair of atom that we are calculating the distance betweend35:
Quantity Description d34.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8438,231 The DISTANCE action with label d35 calculates the following quantities:the pair of atom that we are calculating the distance betweend36:
Quantity Description d35.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8441,2862 The DISTANCE action with label d36 calculates the following quantities:the pair of atom that we are calculating the distance betweend37:
Quantity Description d36.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8444,429 The DISTANCE action with label d37 calculates the following quantities:the pair of atom that we are calculating the distance betweend38:
Quantity Description d37.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8447,1760 The DISTANCE action with label d38 calculates the following quantities:the pair of atom that we are calculating the distance betweend39:
Quantity Description d38.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8450,4439 The DISTANCE action with label d39 calculates the following quantities:the pair of atom that we are calculating the distance betweend40:
Quantity Description d39.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8453,3501 The DISTANCE action with label d40 calculates the following quantities:the pair of atom that we are calculating the distance betweend41:
Quantity Description d40.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8456,3532 The DISTANCE action with label d41 calculates the following quantities:the pair of atom that we are calculating the distance betweend42:
Quantity Description d41.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8459,4011 The DISTANCE action with label d42 calculates the following quantities:the pair of atom that we are calculating the distance betweend43:
Quantity Description d42.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8462,4614 The DISTANCE action with label d43 calculates the following quantities:the pair of atom that we are calculating the distance betweend44:
Quantity Description d43.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8465,2418 The DISTANCE action with label d44 calculates the following quantities:the pair of atom that we are calculating the distance betweend45:
Quantity Description d44.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8468,4763 The DISTANCE action with label d45 calculates the following quantities:the pair of atom that we are calculating the distance betweend46:
Quantity Description d45.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8471,2288 The DISTANCE action with label d46 calculates the following quantities:the pair of atom that we are calculating the distance betweend47:
Quantity Description d46.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8474,2784 The DISTANCE action with label d47 calculates the following quantities:the pair of atom that we are calculating the distance betweend48:
Quantity Description d47.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8477,2355 The DISTANCE action with label d48 calculates the following quantities:the pair of atom that we are calculating the distance betweend49:
Quantity Description d48.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8480,1896 The DISTANCE action with label d49 calculates the following quantities:the pair of atom that we are calculating the distance betweend50:
Quantity Description d49.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8483,3777 The DISTANCE action with label d50 calculates the following quantities:the pair of atom that we are calculating the distance betweend51:
Quantity Description d50.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8486,1317 The DISTANCE action with label d51 calculates the following quantities:the pair of atom that we are calculating the distance betweend52:
Quantity Description d51.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8489,6318 The DISTANCE action with label d52 calculates the following quantities:the pair of atom that we are calculating the distance betweend53:
Quantity Description d52.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8492,6854 The DISTANCE action with label d53 calculates the following quantities:the pair of atom that we are calculating the distance betweend54:
Quantity Description d53.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8495,538 The DISTANCE action with label d54 calculates the following quantities:the pair of atom that we are calculating the distance betweend55:
Quantity Description d54.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8498,6106 The DISTANCE action with label d55 calculates the following quantities:the pair of atom that we are calculating the distance betweend56:
Quantity Description d55.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8501,7345 The DISTANCE action with label d56 calculates the following quantities:the pair of atom that we are calculating the distance betweend57:
Quantity Description d56.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8504,5199 The DISTANCE action with label d57 calculates the following quantities:the pair of atom that we are calculating the distance betweend58:
Quantity Description d57.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8507,6050 The DISTANCE action with label d58 calculates the following quantities:the pair of atom that we are calculating the distance betweend59:
Quantity Description d58.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8510,6281 The DISTANCE action with label d59 calculates the following quantities:the pair of atom that we are calculating the distance betweend60:
Quantity Description d59.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8513,5741 The DISTANCE action with label d60 calculates the following quantities:the pair of atom that we are calculating the distance betweend61:
Quantity Description d60.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8516,5522 The DISTANCE action with label d61 calculates the following quantities:the pair of atom that we are calculating the distance betweend62:
Quantity Description d61.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8519,7189 The DISTANCE action with label d62 calculates the following quantities:the pair of atom that we are calculating the distance betweend63:
Quantity Description d62.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8522,6427 The DISTANCE action with label d63 calculates the following quantities:the pair of atom that we are calculating the distance betweend64:
Quantity Description d63.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8525,5650 The DISTANCE action with label d64 calculates the following quantities:the pair of atom that we are calculating the distance betweend65:
Quantity Description d64.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8528,6138 The DISTANCE action with label d65 calculates the following quantities:the pair of atom that we are calculating the distance betweend66:
Quantity Description d65.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8531,5689 The DISTANCE action with label d66 calculates the following quantities:the pair of atom that we are calculating the distance betweend67:
Quantity Description d66.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8534,6897 The DISTANCE action with label d67 calculates the following quantities:the pair of atom that we are calculating the distance betweend68:
Quantity Description d67.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8537,5444 The DISTANCE action with label d68 calculates the following quantities:the pair of atom that we are calculating the distance betweend69:
Quantity Description d68.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8540,6196 The DISTANCE action with label d69 calculates the following quantities:the pair of atom that we are calculating the distance betweend70:
Quantity Description d69.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8543,5094 The DISTANCE action with label d70 calculates the following quantities:the pair of atom that we are calculating the distance betweend71:
Quantity Description d70.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8546,7225 The DISTANCE action with label d71 calculates the following quantities:the pair of atom that we are calculating the distance betweend72:
Quantity Description d71.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8549,6065 The DISTANCE action with label d72 calculates the following quantities:the pair of atom that we are calculating the distance betweend73:
Quantity Description d72.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8552,6230 The DISTANCE action with label d73 calculates the following quantities:the pair of atom that we are calculating the distance betweend74:
Quantity Description d73.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8555,7356 The DISTANCE action with label d74 calculates the following quantities:the pair of atom that we are calculating the distance betweend75:
Quantity Description d74.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8558,6212 The DISTANCE action with label d75 calculates the following quantities:the pair of atom that we are calculating the distance betweend76:
Quantity Description d75.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8561,6761 The DISTANCE action with label d76 calculates the following quantities:the pair of atom that we are calculating the distance betweend77:
Quantity Description d76.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8564,4614 The DISTANCE action with label d77 calculates the following quantities:the pair of atom that we are calculating the distance betweend78:
Quantity Description d77.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8567,2947 The DISTANCE action with label d78 calculates the following quantities:the pair of atom that we are calculating the distance betweend79:
Quantity Description d78.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8570,6281 The DISTANCE action with label d79 calculates the following quantities:the pair of atom that we are calculating the distance betweend80:
Quantity Description d79.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8573,6318 The DISTANCE action with label d80 calculates the following quantities:the pair of atom that we are calculating the distance betweend81:
Quantity Description d80.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8576,6318 The DISTANCE action with label d81 calculates the following quantities:the pair of atom that we are calculating the distance betweend82:
Quantity Description d81.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8579,1317 The DISTANCE action with label d82 calculates the following quantities:the pair of atom that we are calculating the distance betweend83:
Quantity Description d82.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8582,1280 The DISTANCE action with label d83 calculates the following quantities:the pair of atom that we are calculating the distance betweend84:
Quantity Description d83.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8585,4651 The DISTANCE action with label d84 calculates the following quantities:the pair of atom that we are calculating the distance betweend85:
Quantity Description d84.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8588,4651 The DISTANCE action with label d85 calculates the following quantities:the pair of atom that we are calculating the distance betweend86:
Quantity Description d85.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8591,1317 The DISTANCE action with label d86 calculates the following quantities:the pair of atom that we are calculating the distance betweend87:
Quantity Description d86.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8594,2984 The DISTANCE action with label d87 calculates the following quantities:the pair of atom that we are calculating the distance betweend88:
Quantity Description d87.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8597,6427 The DISTANCE action with label d88 calculates the following quantities:the pair of atom that we are calculating the distance betweend89:
Quantity Description d88.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8600,6432 The DISTANCE action with label d89 calculates the following quantities:the pair of atom that we are calculating the distance betweend90:
Quantity Description d89.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8603,3098 The DISTANCE action with label d90 calculates the following quantities:the pair of atom that we are calculating the distance betweend91:
Quantity Description d90.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8606,6212 The DISTANCE action with label d91 calculates the following quantities:the pair of atom that we are calculating the distance betweend92:
Quantity Description d91.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8609,6212 The DISTANCE action with label d92 calculates the following quantities:the pair of atom that we are calculating the distance betweend93:
Quantity Description d92.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8612,6196 The DISTANCE action with label d93 calculates the following quantities:the pair of atom that we are calculating the distance betweend94:
Quantity Description d93.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8615,2862 The DISTANCE action with label d94 calculates the following quantities:the pair of atom that we are calculating the distance betweend95:
Quantity Description d94.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8618,1195 The DISTANCE action with label d95 calculates the following quantities:the pair of atom that we are calculating the distance betweend96:
Quantity Description d95.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8621,2862 The DISTANCE action with label d96 calculates the following quantities:the pair of atom that we are calculating the distance betweend97:
Quantity Description d96.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8624,2862 The DISTANCE action with label d97 calculates the following quantities:the pair of atom that we are calculating the distance betweend98:
Quantity Description d97.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8627,1195 The DISTANCE action with label d98 calculates the following quantities:the pair of atom that we are calculating the distance betweend99:
Quantity Description d98.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8630,1195 The DISTANCE action with label d99 calculates the following quantities:the pair of atom that we are calculating the distance betweend100:
Quantity Description d99.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8633,6196 The DISTANCE action with label d100 calculates the following quantities:the pair of atom that we are calculating the distance betweend101:
Quantity Description d100.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8636,6212 The DISTANCE action with label d101 calculates the following quantities:the pair of atom that we are calculating the distance betweend102:
Quantity Description d101.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8639,6212 The DISTANCE action with label d102 calculates the following quantities:the pair of atom that we are calculating the distance betweend103:
Quantity Description d102.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8642,1195 The DISTANCE action with label d103 calculates the following quantities:the pair of atom that we are calculating the distance betweend104:
Quantity Description d103.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8645,7225 The DISTANCE action with label d104 calculates the following quantities:the pair of atom that we are calculating the distance betweend105:
Quantity Description d104.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8648,5444 The DISTANCE action with label d105 calculates the following quantities:the pair of atom that we are calculating the distance betweend106:
Quantity Description d105.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8651,5444 The DISTANCE action with label d106 calculates the following quantities:the pair of atom that we are calculating the distance betweend107:
Quantity Description d106.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8654,6427 The DISTANCE action with label d107 calculates the following quantities:the pair of atom that we are calculating the distance betweend108:
Quantity Description d107.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8657,6427 The DISTANCE action with label d108 calculates the following quantities:the pair of atom that we are calculating the distance betweend109:
Quantity Description d108.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8660,6427 The DISTANCE action with label d109 calculates the following quantities:the pair of atom that we are calculating the distance betweend110:
Quantity Description d109.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8663,3098 The DISTANCE action with label d110 calculates the following quantities:the pair of atom that we are calculating the distance betweend111:
Quantity Description d110.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8666,6432 The DISTANCE action with label d111 calculates the following quantities:the pair of atom that we are calculating the distance betweend112:
Quantity Description d111.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8669,429 The DISTANCE action with label d112 calculates the following quantities:the pair of atom that we are calculating the distance betweend113:
Quantity Description d112.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8672,5430 The DISTANCE action with label d113 calculates the following quantities:the pair of atom that we are calculating the distance betweend114:
Quantity Description d113.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8675,4763 The DISTANCE action with label d114 calculates the following quantities:the pair of atom that we are calculating the distance betweend115:
Quantity Description d114.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8678,3098 The DISTANCE action with label d115 calculates the following quantities:the pair of atom that we are calculating the distance betweend116:
Quantity Description d115.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8681,429 The DISTANCE action with label d116 calculates the following quantities:the pair of atom that we are calculating the distance betweend117:
Quantity Description d116.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8684,4763 The DISTANCE action with label d117 calculates the following quantities:the pair of atom that we are calculating the distance betweend118:
Quantity Description d117.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8687,429 The DISTANCE action with label d118 calculates the following quantities:the pair of atom that we are calculating the distance betweend119:
Quantity Description d118.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8690,4763 The DISTANCE action with label d119 calculates the following quantities:the pair of atom that we are calculating the distance betweend120:
Quantity Description d119.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8693,3777 The DISTANCE action with label d120 calculates the following quantities:the pair of atom that we are calculating the distance betweend121:
Quantity Description d120.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8696,3098 The DISTANCE action with label d121 calculates the following quantities:the pair of atom that we are calculating the distance betweend122:
Quantity Description d121.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8699,4763 The DISTANCE action with label d122 calculates the following quantities:the pair of atom that we are calculating the distance betweend123:
Quantity Description d122.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8702,4763 The DISTANCE action with label d123 calculates the following quantities:the pair of atom that we are calculating the distance betweend124:
Quantity Description d123.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8705,4763 The DISTANCE action with label d124 calculates the following quantities:the pair of atom that we are calculating the distance betweend125:
Quantity Description d124.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8708,6432 The DISTANCE action with label d125 calculates the following quantities:the pair of atom that we are calculating the distance betweend126:
Quantity Description d125.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8711,4763 The DISTANCE action with label d126 calculates the following quantities:the pair of atom that we are calculating the distance betweend127:
Quantity Description d126.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8714,4763 The DISTANCE action with label d127 calculates the following quantities:the pair of atom that we are calculating the distance betweend128:
Quantity Description d127.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8717,6427 The DISTANCE action with label d128 calculates the following quantities:the pair of atom that we are calculating the distance betweend129:
Quantity Description d128.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8720,4398 The DISTANCE action with label d129 calculates the following quantities:the pair of atom that we are calculating the distance betweend130:
Quantity Description d129.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8723,2784 The DISTANCE action with label d130 calculates the following quantities:the pair of atom that we are calculating the distance betweend131:
Quantity Description d130.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8726,1137 The DISTANCE action with label d131 calculates the following quantities:the pair of atom that we are calculating the distance betweend132:
Quantity Description d131.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8729,2731 The DISTANCE action with label d132 calculates the following quantities:the pair of atom that we are calculating the distance betweend133:
Quantity Description d132.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8732,4398 The DISTANCE action with label d133 calculates the following quantities:the pair of atom that we are calculating the distance betweend134:
Quantity Description d133.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8735,1137 The DISTANCE action with label d134 calculates the following quantities:the pair of atom that we are calculating the distance betweend135:
Quantity Description d134.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8738,5650 The DISTANCE action with label d135 calculates the following quantities:the pair of atom that we are calculating the distance betweend136:
Quantity Description d135.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8741,7345 The DISTANCE action with label d136 calculates the following quantities:the pair of atom that we are calculating the distance betweend137:
Quantity Description d136.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8744,7345 The DISTANCE action with label d137 calculates the following quantities:the pair of atom that we are calculating the distance betweend138:
Quantity Description d137.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8747,5650 The DISTANCE action with label d138 calculates the following quantities:the pair of atom that we are calculating the distance betweend139:
Quantity Description d138.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8750,677 The DISTANCE action with label d139 calculates the following quantities:the pair of atom that we are calculating the distance betweend140:
Quantity Description d139.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8753,4011 The DISTANCE action with label d140 calculates the following quantities:the pair of atom that we are calculating the distance betweend141:
Quantity Description d140.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8756,5678 The DISTANCE action with label d141 calculates the following quantities:the pair of atom that we are calculating the distance betweend142:
Quantity Description d141.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8759,4011 The DISTANCE action with label d142 calculates the following quantities:the pair of atom that we are calculating the distance betweend143:
Quantity Description d142.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8762,4011 The DISTANCE action with label d143 calculates the following quantities:the pair of atom that we are calculating the distance betweend144:
Quantity Description d143.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8765,688 The DISTANCE action with label d144 calculates the following quantities:the pair of atom that we are calculating the distance betweend145:
Quantity Description d144.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8768,6065 The DISTANCE action with label d145 calculates the following quantities:the pair of atom that we are calculating the distance betweend146:
Quantity Description d145.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8771,6050 The DISTANCE action with label d146 calculates the following quantities:the pair of atom that we are calculating the distance betweend147:
Quantity Description d146.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8774,4011 The DISTANCE action with label d147 calculates the following quantities:the pair of atom that we are calculating the distance betweend148:
Quantity Description d147.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8777,2418 The DISTANCE action with label d148 calculates the following quantities:the pair of atom that we are calculating the distance betweend149:
Quantity Description d148.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8780,751 The DISTANCE action with label d149 calculates the following quantities:the pair of atom that we are calculating the distance betweend150:
Quantity Description d149.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8783,740 The DISTANCE action with label d150 calculates the following quantities:the pair of atom that we are calculating the distance betweend151:
Quantity Description d150.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8786,6897 The DISTANCE action with label d151 calculates the following quantities:the pair of atom that we are calculating the distance betweend152:
Quantity Description d151.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8789,6897 The DISTANCE action with label d152 calculates the following quantities:the pair of atom that we are calculating the distance betweend153:
Quantity Description d152.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8792,6897 The DISTANCE action with label d153 calculates the following quantities:the pair of atom that we are calculating the distance betweend154:
Quantity Description d153.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8795,6897 The DISTANCE action with label d154 calculates the following quantities:the pair of atom that we are calculating the distance betweend155:
Quantity Description d154.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8798,1896 The DISTANCE action with label d155 calculates the following quantities:the pair of atom that we are calculating the distance betweend156:
Quantity Description d155.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8801,198 The DISTANCE action with label d156 calculates the following quantities:the pair of atom that we are calculating the distance betweend157:
Quantity Description d156.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8804,6897 The DISTANCE action with label d157 calculates the following quantities:the pair of atom that we are calculating the distance betweend158:
Quantity Description d157.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8807,1896 The DISTANCE action with label d158 calculates the following quantities:the pair of atom that we are calculating the distance betweend159:
Quantity Description d158.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8810,198 The DISTANCE action with label d159 calculates the following quantities:the pair of atom that we are calculating the distance betweend160:
Quantity Description d159.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8813,5230 The DISTANCE action with label d160 calculates the following quantities:the pair of atom that we are calculating the distance betweend161:
Quantity Description d160.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8816,1896 The DISTANCE action with label d161 calculates the following quantities:the pair of atom that we are calculating the distance betweend162:
Quantity Description d161.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8819,3532 The DISTANCE action with label d162 calculates the following quantities:the pair of atom that we are calculating the distance betweend163:
Quantity Description d162.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8822,1896 The DISTANCE action with label d163 calculates the following quantities:the pair of atom that we are calculating the distance betweend164:
Quantity Description d163.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8825,3532 The DISTANCE action with label d164 calculates the following quantities:the pair of atom that we are calculating the distance betweend165:
Quantity Description d164.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8828,5230 The DISTANCE action with label d165 calculates the following quantities:the pair of atom that we are calculating the distance betweend166:
Quantity Description d165.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8831,231 The DISTANCE action with label d166 calculates the following quantities:the pair of atom that we are calculating the distance betweend167:
Quantity Description d166.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8834,6897 The DISTANCE action with label d167 calculates the following quantities:the pair of atom that we are calculating the distance betweend168:
Quantity Description d167.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8837,167 The DISTANCE action with label d168 calculates the following quantities:the pair of atom that we are calculating the distance betweend169:
Quantity Description d168.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8840,1834 The DISTANCE action with label d169 calculates the following quantities:the pair of atom that we are calculating the distance betweend170:
Quantity Description d169.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8843,198 The DISTANCE action with label d170 calculates the following quantities:the pair of atom that we are calculating the distance betweend171:
Quantity Description d170.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8846,5199 The DISTANCE action with label d171 calculates the following quantities:the pair of atom that we are calculating the distance betweend172:
Quantity Description d171.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8849,1834 The DISTANCE action with label d172 calculates the following quantities:the pair of atom that we are calculating the distance betweend173:
Quantity Description d172.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8852,5230 The DISTANCE action with label d173 calculates the following quantities:the pair of atom that we are calculating the distance betweend174:
Quantity Description d173.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8855,6761 The DISTANCE action with label d174 calculates the following quantities:the pair of atom that we are calculating the distance betweend175:
Quantity Description d174.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8858,6761 The DISTANCE action with label d175 calculates the following quantities:the pair of atom that we are calculating the distance betweend176:
Quantity Description d175.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8861,6761 The DISTANCE action with label d176 calculates the following quantities:the pair of atom that we are calculating the distance betweend177:
Quantity Description d176.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8864,93 The DISTANCE action with label d177 calculates the following quantities:the pair of atom that we are calculating the distance betweend178:
Quantity Description d177.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8867,93 The DISTANCE action with label d178 calculates the following quantities:the pair of atom that we are calculating the distance betweend179:
Quantity Description d178.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8870,5094 The DISTANCE action with label d179 calculates the following quantities:the pair of atom that we are calculating the distance betweend180:
Quantity Description d179.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8873,5094 The DISTANCE action with label d180 calculates the following quantities:the pair of atom that we are calculating the distance betweend181:
Quantity Description d180.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8876,6761 The DISTANCE action with label d181 calculates the following quantities:the pair of atom that we are calculating the distance betweend182:
Quantity Description d181.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8879,6761 The DISTANCE action with label d182 calculates the following quantities:the pair of atom that we are calculating the distance betweend183:
Quantity Description d182.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8882,1760 The DISTANCE action with label d183 calculates the following quantities:the pair of atom that we are calculating the distance betweend184:
Quantity Description d183.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8885,93 The DISTANCE action with label d184 calculates the following quantities:the pair of atom that we are calculating the distance betweend185:
Quantity Description d184.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8888,93 The DISTANCE action with label d185 calculates the following quantities:the pair of atom that we are calculating the distance betweend186:
Quantity Description d185.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8891,6761 The DISTANCE action with label d186 calculates the following quantities:the pair of atom that we are calculating the distance betweend187:
Quantity Description d186.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8894,93 The DISTANCE action with label d187 calculates the following quantities:the pair of atom that we are calculating the distance betweend188:
Quantity Description d187.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8897,5094 The DISTANCE action with label d188 calculates the following quantities:the pair of atom that we are calculating the distance betweend189:
Quantity Description d188.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8900,1760 The DISTANCE action with label d189 calculates the following quantities:the pair of atom that we are calculating the distance betweend190:
Quantity Description d189.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8903,1760 The DISTANCE action with label d190 calculates the following quantities:the pair of atom that we are calculating the distance betweend191:
Quantity Description d190.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8906,1760 The DISTANCE action with label d191 calculates the following quantities:the pair of atom that we are calculating the distance betweend192:
Quantity Description d191.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8909,1760 The DISTANCE action with label d192 calculates the following quantities:the pair of atom that we are calculating the distance betweend193:
Quantity Description d192.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8912,3501 The DISTANCE action with label d193 calculates the following quantities:the pair of atom that we are calculating the distance betweend194:
Quantity Description d193.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8915,93 The DISTANCE action with label d194 calculates the following quantities:the pair of atom that we are calculating the distance betweend195:
Quantity Description d194.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8918,1760 The DISTANCE action with label d195 calculates the following quantities:the pair of atom that we are calculating the distance betweend196:
Quantity Description d195.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8921,6854 The DISTANCE action with label d196 calculates the following quantities:the pair of atom that we are calculating the distance betweend197:
Quantity Description d196.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8924,1834 The DISTANCE action with label d197 calculates the following quantities:the pair of atom that we are calculating the distance betweend198:
Quantity Description d197.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8927,167 The DISTANCE action with label d198 calculates the following quantities:the pair of atom that we are calculating the distance betweend199:
Quantity Description d198.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8930,1834 The DISTANCE action with label d199 calculates the following quantities:the pair of atom that we are calculating the distance betweend200:
Quantity Description d199.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8933,6854 The DISTANCE action with label d200 calculates the following quantities:the pair of atom that we are calculating the distance betweend201:
Quantity Description d200.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=8936,6854the pair of atom that we are calculating the distance between
# Upper limits The DISTANCE action with label d201 calculates the following quantities:ul:
Quantity Description d201.value the DISTANCE between this pair of atoms UPPER_WALLSDefines a wall for the value of one or more collective variables, More detailsSTRIDE=4the frequency with which the forces due to the bias should be calculatedKAPPA=10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000,10000the force constant for the wallAT=0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800,0.800the positions of the wallARG=d1,d2,d3,d4,d5,d6,d7,d8,d9,d10,d11,d12,d13,d14,d15,d16,d17,d18,d19,d20,d21,d22,d23,d24,d25,d26,d27,d28,d29,d30,d31,d32,d33,d34,d35,d36,d37,d38,d39,d40,d41,d42,d43,d44,d45,d46,d47,d48,d49,d50,d51,d52,d53,d54,d55,d56,d57,d58,d59,d60,d61,d62,d63,d64,d65,d66,d67,d68,d69,d70,d71,d72,d73,d74,d75,d76,d77,d78,d79,d80,d81,d82,d83,d84,d85,d86,d87,d88,d89,d90,d91,d92,d93,d94,d95,d96,d97,d98,d99,d100,d101,d102,d103,d104,d105,d106,d107,d108,d109,d110,d111,d112,d113,d114,d115,d116,d117,d118,d119,d120,d121,d122,d123,d124,d125,d126,d127,d128,d129,d130,d131,d132,d133,d134,d135,d136,d137,d138,d139,d140,d141,d142,d143,d144,d145,d146,d147,d148,d149,d150,d151,d152,d153,d154,d155,d156,d157,d158,d159,d160,d161,d162,d163,d164,d165,d166,d167,d168,d169,d170,d171,d172,d173,d174,d175,d176,d177,d178,d179,d180,d181,d182,d183,d184,d185,d186,d187,d188,d189,d190,d191,d192,d193,d194,d195,d196,d197,d198,d199,d200,d201 # --- End of included input --- # # print output to file The UPPER_WALLS action with label ul calculates somethingthe arguments on which the bias is actingPrint quantities to a file. More detailsARG=emmithe input for this action is the scalar output from one or more other actionsFILE=COLVARthe name of the file on which to output these quantitiesSTRIDE=5000the frequency with which the quantities of interest should be output