Project ID: plumID:22.000
Source: plumed-2.2.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
=plumed-common-2.dat
# INCLUDE FILE=plumed-common-2.dat
The INCLUDE action with label plumed-common-2.dat calculates something =nm =ps =kj/mol
The UNITS action with label calculates something =2.pdb
ab48: =3045,3048,3049,3050,3826,3829,3830,3831 =5452,5453,5454,5455 =0.45
The COORDINATION action with label ab48 calculates the following quantities: Quantity | Description |
ab48.value | the value of the coordination |
ab49: =3045,3048,3049,3050,3826,3829,3830,3831 =5471,5472,5473,5474 =0.45
The COORDINATION action with label ab49 calculates the following quantities: Quantity | Description |
ab49.value | the value of the coordination |
ab50: =3045,3048,3049,3050,3826,3829,3830,3831 =5487,5488,5489,5490 =0.45
The COORDINATION action with label ab50 calculates the following quantities: Quantity | Description |
ab50.value | the value of the coordination |
anti1: =377,378,379,380,381,382,383,384,32,33,34,35,36,37,38 =OPTIMAL =0.1 =1 =inter
The ANTIBETARMSD action with label anti1 calculates the following quantities: Quantity | Description |
anti1.struct | the vectors containing the rmsd distances between the residues and each of the reference structures |
anti1.lessthan | the number blocks of residues that have an RMSD from the secondary structure that is less than the threshold |
anti2: =430,431,432,433,434,435,32,33,34,35,36,37 =OPTIMAL =0.1 =1 =inter
The ANTIBETARMSD action with label anti2 calculates the following quantities: Quantity | Description |
anti2.struct | the vectors containing the rmsd distances between the residues and each of the reference structures |
anti2.lessthan | the number blocks of residues that have an RMSD from the secondary structure that is less than the threshold |
cat_site: =3043,3824
The CENTER action with label cat_site calculates the following quantities: Quantity | Description |
cat_site.value | the position of the center of mass |
ab48_site: =5442,5456
The CENTER action with label ab48_site calculates the following quantities: Quantity | Description |
ab48_site.value | the position of the center of mass |
ab49_site: =5456,5475
The CENTER action with label ab49_site calculates the following quantities: Quantity | Description |
ab49_site.value | the position of the center of mass |
ab50_site: =5475,5491
The CENTER action with label ab50_site calculates the following quantities: Quantity | Description |
ab50_site.value | the position of the center of mass |
dis_ab48: =cat_site,ab48_site
The DISTANCE action with label dis_ab48 calculates the following quantities: Quantity | Description |
dis_ab48.value | the DISTANCE between this pair of atoms |
dis_ab49: =cat_site,ab49_site
The DISTANCE action with label dis_ab49 calculates the following quantities: Quantity | Description |
dis_ab49.value | the DISTANCE between this pair of atoms |
dis_ab50: =cat_site,ab50_site
# --- End of included input ---
The DISTANCE action with label dis_ab50 calculates the following quantities: Quantity | Description |
dis_ab50.value | the DISTANCE between this pair of atoms |
be2: =dis_ab48 =0.1 =0.5 =4 =310 =2000 =HILLS =0.05 =0 =3.8
The METAD action with label be2 calculates the following quantities: Quantity | Description |
be2.bias | the instantaneous value of the bias potential |
=ab48,ab49,dis_ab48,dis_ab49,anti1,anti2 =2000 =COLVAR
=dis_ab48,be2.bias =2000 =BIAS