Project ID: plumID:23.032
Source: pt/plumedpt.dat
Originally used with PLUMED version: 2.9
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
tested onv2.10
tested onmaster
WHOLEMOLECULESThis action is used to rebuild molecules that can become split by the periodic boundary conditions. More details ENTITY0the atoms that make up a molecule that you wish to align=1-272
FIT_TO_TEMPLATEThis action is used to align a molecule to a template. More details STRIDE the frequency with which molecules are reassembled=1 REFERENCEa file in pdb format containing the reference structure and the atoms involved in the CV=reference3.pdb TYPE the manner in which RMSD alignment is performed=OPTIMAL
ptm: PYTORCH_MODEL_CVThis action is not part of PLUMED and was included by using a LOAD command More details FILE=plumedpt.pt ATOMS=1,5,13,14,7,10,11,12,15,17,23,24,19,25,27,44,45,29,32,33,42,35,40,37,38,46,48,54,55,50,56,58,71,72,60,63,66,67,68,73,75,95,96,77,80,81,94,83,85,92,86,90,88,97,99,114,115,101,104,106,110,116,118,124,125,120,126,128,136,137,130,133,134,135,138,140,143,144,145,147,150,151,152,162,164,165,159,156,153,166,168,175,176,170,173,177,179,186,187,181,184,188,190,193,194,195,197,217,218,199,202,205,208,210,211,214,219,229,231,232,226,223,220,233,243,245,246,240,237,234,247,257,259,260,254,251,248,261,263,270,271,265,268,272
PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=ptm.node-0,ptm.node-1 STRIDE the frequency with which the quantities of interest should be output=100 FILEthe name of the file on which to output these quantities=COLVAR
#DUMPDERIVATIVES ARG=ptm.* STRIDE=100 FILE=DERIVATIVES FMT=%15.4f
#
# XXX: add something which uses ptm derivatives (METAD, DUMPDERIVATIVES, ...)
# XXX: otherwise Plumed does not allocate memory and PYTORCH_MODEL_CV breaks 
#
# DUMPDERIVATIVES ARG=ptm.* STRIDE=100 FILE=DERIVATIVES FMT=%15.4f