Project ID: plumID:24.003
Source: plumed_nest/diff_sequences/AH30/plumed.dat
Originally used with PLUMED version: 2.8-mod
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
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=1-628
The WHOLEMOLECULES action with label calculates somethingCOMCalculate the center of mass for a group of atoms. More details ATOMSthe list of atoms which are involved the virtual atom's definition=1-300 LABELa label for the action so that its output can be referenced in the input to other actions=p1The COM action with label p1 calculates the following quantities:| Quantity | Type | Description |
| p1 | atoms | virtual atom calculated by COM action |
COMCalculate the center of mass for a group of atoms. More details ATOMSthe list of atoms which are involved the virtual atom's definition=1-30 LABELa label for the action so that its output can be referenced in the input to other actions=r1The COM action with label r1 calculates the following quantities:| Quantity | Type | Description |
| r1 | atoms | virtual atom calculated by COM action |
COMCalculate the center of mass for a group of atoms. More details ATOMSthe list of atoms which are involved the virtual atom's definition=287-300 LABELa label for the action so that its output can be referenced in the input to other actions=r14The COM action with label r14 calculates the following quantities:| Quantity | Type | Description |
| r14 | atoms | virtual atom calculated by COM action |
COMCalculate the center of mass for a group of atoms. More details ATOMSthe list of atoms which are involved the virtual atom's definition=335-628 LABELa label for the action so that its output can be referenced in the input to other actions=p2The COM action with label p2 calculates the following quantities:| Quantity | Type | Description |
| p2 | atoms | virtual atom calculated by COM action |
COMCalculate the center of mass for a group of atoms. More details ATOMSthe list of atoms which are involved the virtual atom's definition=335-349 LABELa label for the action so that its output can be referenced in the input to other actions=r16The COM action with label r16 calculates the following quantities:| Quantity | Type | Description |
| r16 | atoms | virtual atom calculated by COM action |
COMCalculate the center of mass for a group of atoms. More details ATOMSthe list of atoms which are involved the virtual atom's definition=606-628 LABELa label for the action so that its output can be referenced in the input to other actions=r30The COM action with label r30 calculates the following quantities:| Quantity | Type | Description |
| r30 | atoms | virtual atom calculated by COM action |
DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=p1,p2 LABELa label for the action so that its output can be referenced in the input to other actions=dThe DISTANCE action with label d calculates the following quantities:| Quantity | Type | Description |
| d | scalar | the DISTANCE between this pair of atoms |
DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=r14,r16 LABELa label for the action so that its output can be referenced in the input to other actions=inThe DISTANCE action with label in calculates the following quantities:| Quantity | Type | Description |
| in | scalar | the DISTANCE between this pair of atoms |
DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=r1,r30 LABELa label for the action so that its output can be referenced in the input to other actions=FRETThe DISTANCE action with label FRET calculates the following quantities:| Quantity | Type | Description |
| FRET | scalar | the DISTANCE between this pair of atoms |
GYRATIONCalculate the radius of gyration, or other properties related to it. More details TYPE The type of calculation relative to the Gyration Tensor you want to perform=RADIUS ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1,31,64,78,92,125,140,156,182,196,210,230,245,261,287,335,350,383,397,411,444,459,475,501,515,529,549,564,580,606 LABELa label for the action so that its output can be referenced in the input to other actions=rgThe GYRATION action with label rg calculates the following quantities:| Quantity | Type | Description |
| rg | scalar | the radius of gyration |
GYRATIONCalculate the radius of gyration, or other properties related to it. More details TYPE The type of calculation relative to the Gyration Tensor you want to perform=RADIUS ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1,31,64,78,92,125,140,156,182,196,210,230,245,261,287 LABELa label for the action so that its output can be referenced in the input to other actions=rg_1The GYRATION action with label rg_1 calculates the following quantities:| Quantity | Type | Description |
| rg_1 | scalar | the radius of gyration |
GYRATIONCalculate the radius of gyration, or other properties related to it. More details TYPE The type of calculation relative to the Gyration Tensor you want to perform=RADIUS ATOMSthe group of atoms that you are calculating the Gyration Tensor for=335,350,383,397,411,444,459,475,501,515,529,549,564,580,606 LABELa label for the action so that its output can be referenced in the input to other actions=rg_2The GYRATION action with label rg_2 calculates the following quantities:| Quantity | Type | Description |
| rg_2 | scalar | the radius of gyration |
COMCalculate the center of mass for a group of atoms. More details ATOMSthe list of atoms which are involved the virtual atom's definition=31-63 LABELa label for the action so that its output can be referenced in the input to other actions=H1The COM action with label H1 calculates the following quantities:| Quantity | Type | Description |
| H1 | atoms | virtual atom calculated by COM action |
COMCalculate the center of mass for a group of atoms. More details ATOMSthe list of atoms which are involved the virtual atom's definition=92-124 LABELa label for the action so that its output can be referenced in the input to other actions=H2The COM action with label H2 calculates the following quantities:| Quantity | Type | Description |
| H2 | atoms | virtual atom calculated by COM action |
COMCalculate the center of mass for a group of atoms. More details ATOMSthe list of atoms which are involved the virtual atom's definition=156-181 LABELa label for the action so that its output can be referenced in the input to other actions=H3The COM action with label H3 calculates the following quantities:| Quantity | Type | Description |
| H3 | atoms | virtual atom calculated by COM action |
COMCalculate the center of mass for a group of atoms. More details ATOMSthe list of atoms which are involved the virtual atom's definition=210-229 LABELa label for the action so that its output can be referenced in the input to other actions=H4The COM action with label H4 calculates the following quantities:| Quantity | Type | Description |
| H4 | atoms | virtual atom calculated by COM action |
COMCalculate the center of mass for a group of atoms. More details ATOMSthe list of atoms which are involved the virtual atom's definition=261-286 LABELa label for the action so that its output can be referenced in the input to other actions=H5The COM action with label H5 calculates the following quantities:| Quantity | Type | Description |
| H5 | atoms | virtual atom calculated by COM action |
COMCalculate the center of mass for a group of atoms. More details ATOMSthe list of atoms which are involved the virtual atom's definition=350-382 LABELa label for the action so that its output can be referenced in the input to other actions=H1_2The COM action with label H1_2 calculates the following quantities:| Quantity | Type | Description |
| H1_2 | atoms | virtual atom calculated by COM action |
COMCalculate the center of mass for a group of atoms. More details ATOMSthe list of atoms which are involved the virtual atom's definition=411-443 LABELa label for the action so that its output can be referenced in the input to other actions=H2_2The COM action with label H2_2 calculates the following quantities:| Quantity | Type | Description |
| H2_2 | atoms | virtual atom calculated by COM action |
COMCalculate the center of mass for a group of atoms. More details ATOMSthe list of atoms which are involved the virtual atom's definition=475-500 LABELa label for the action so that its output can be referenced in the input to other actions=H3_2The COM action with label H3_2 calculates the following quantities:| Quantity | Type | Description |
| H3_2 | atoms | virtual atom calculated by COM action |
COMCalculate the center of mass for a group of atoms. More details ATOMSthe list of atoms which are involved the virtual atom's definition=529-548 LABELa label for the action so that its output can be referenced in the input to other actions=H4_2The COM action with label H4_2 calculates the following quantities:| Quantity | Type | Description |
| H4_2 | atoms | virtual atom calculated by COM action |
COMCalculate the center of mass for a group of atoms. More details ATOMSthe list of atoms which are involved the virtual atom's definition=580-605 LABELa label for the action so that its output can be referenced in the input to other actions=H5_2The COM action with label H5_2 calculates the following quantities:| Quantity | Type | Description |
| H5_2 | atoms | virtual atom calculated by COM action |
COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=H1,H2,H3,H4,H5 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=H1_2,H2_2,H3_2,H4_2,H5_2 R_0The r_0 parameter of the switching function=1.9 NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=2.2 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=100 NN The n parameter of the switching function =20 MM The m parameter of the switching function; 0 implies 2*NN=80 LABELa label for the action so that its output can be referenced in the input to other actions=COORDThe COORDINATION action with label COORD calculates the following quantities:| Quantity | Type | Description |
| COORD | scalar | the value of the coordination |
COORDINATIONCalculate coordination numbers. This action uses the defaults shown here. More details GROUPAFirst list of atoms=H1,H2,H3,H4,H5 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=H1_2,H2_2,H3_2,H4_2,H5_2 R_0The r_0 parameter of the switching function=1.9 NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=2.2 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=100 NN The n parameter of the switching function =20 MM The m parameter of the switching function; 0 implies 2*NN=80 LABELa label for the action so that its output can be referenced in the input to other actions=COORD D_0 The d_0 parameter of the switching function=0.0
COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details PAIR Pair only 1st element of the 1st group with 1st element in the second, etc GROUPAFirst list of atoms=H1,H2,H3,H4,H5 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=H5_2,H4_2,H3_2,H2_2,H1_2 R_0The r_0 parameter of the switching function=1.9 NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=2.2 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=100 NN The n parameter of the switching function =20 MM The m parameter of the switching function; 0 implies 2*NN=80 LABELa label for the action so that its output can be referenced in the input to other actions=PAIRThe COORDINATION action with label PAIR calculates the following quantities:| Quantity | Type | Description |
| PAIR | scalar | the value of the coordination |
COORDINATIONCalculate coordination numbers. This action uses the defaults shown here. More details PAIR Pair only 1st element of the 1st group with 1st element in the second, etc GROUPAFirst list of atoms=H1,H2,H3,H4,H5 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=H5_2,H4_2,H3_2,H2_2,H1_2 R_0The r_0 parameter of the switching function=1.9 NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=2.2 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=100 NN The n parameter of the switching function =20 MM The m parameter of the switching function; 0 implies 2*NN=80 LABELa label for the action so that its output can be referenced in the input to other actions=PAIR D_0 The d_0 parameter of the switching function=0.0
INCLUDEIncludes an external input file, similar to #include in C preprocessor. More details. Show included file FILEfile to be included=dihedral.dat
# INCLUDE FILE=dihedral.dat
The INCLUDE action with label dihedral.dat calculates somethingphi1The TORSION action with label phi1 calculates the following quantities:| Quantity | Type | Description |
| phi1 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=29,31,59,62
phi2The TORSION action with label phi2 calculates the following quantities:| Quantity | Type | Description |
| phi2 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=62,64,73,76
phi3The TORSION action with label phi3 calculates the following quantities:| Quantity | Type | Description |
| phi3 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=76,78,87,90
phi4The TORSION action with label phi4 calculates the following quantities:| Quantity | Type | Description |
| phi4 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=90,92,120,123
phi5The TORSION action with label phi5 calculates the following quantities:| Quantity | Type | Description |
| phi5 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=123,125,135,138
phi6The TORSION action with label phi6 calculates the following quantities:| Quantity | Type | Description |
| phi6 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=138,140,151,154
phi7The TORSION action with label phi7 calculates the following quantities:| Quantity | Type | Description |
| phi7 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=154,156,177,180
phi8The TORSION action with label phi8 calculates the following quantities:| Quantity | Type | Description |
| phi8 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=180,182,191,194
phi9The TORSION action with label phi9 calculates the following quantities:| Quantity | Type | Description |
| phi9 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=194,196,205,208
phi10The TORSION action with label phi10 calculates the following quantities:| Quantity | Type | Description |
| phi10 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=208,210,225,228
phi11The TORSION action with label phi11 calculates the following quantities:| Quantity | Type | Description |
| phi11 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=228,230,240,243
phi12The TORSION action with label phi12 calculates the following quantities:| Quantity | Type | Description |
| phi12 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=243,245,256,259
phi13The TORSION action with label phi13 calculates the following quantities:| Quantity | Type | Description |
| phi13 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=259,261,282,285
phi14The TORSION action with label phi14 calculates the following quantities:| Quantity | Type | Description |
| phi14 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=285,287,296,299
phi17The TORSION action with label phi17 calculates the following quantities:| Quantity | Type | Description |
| phi17 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=348,350,378,381
phi18The TORSION action with label phi18 calculates the following quantities:| Quantity | Type | Description |
| phi18 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=381,383,392,395
phi19The TORSION action with label phi19 calculates the following quantities:| Quantity | Type | Description |
| phi19 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=395,397,406,409
phi20The TORSION action with label phi20 calculates the following quantities:| Quantity | Type | Description |
| phi20 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=409,411,439,442
phi21The TORSION action with label phi21 calculates the following quantities:| Quantity | Type | Description |
| phi21 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=442,444,454,457
phi22The TORSION action with label phi22 calculates the following quantities:| Quantity | Type | Description |
| phi22 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=457,459,470,473
phi23The TORSION action with label phi23 calculates the following quantities:| Quantity | Type | Description |
| phi23 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=473,475,496,499
phi24The TORSION action with label phi24 calculates the following quantities:| Quantity | Type | Description |
| phi24 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=499,501,510,513
phi25The TORSION action with label phi25 calculates the following quantities:| Quantity | Type | Description |
| phi25 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=513,515,524,527
phi26The TORSION action with label phi26 calculates the following quantities:| Quantity | Type | Description |
| phi26 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=527,529,544,547
phi27The TORSION action with label phi27 calculates the following quantities:| Quantity | Type | Description |
| phi27 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=547,549,559,562
phi28The TORSION action with label phi28 calculates the following quantities:| Quantity | Type | Description |
| phi28 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=562,564,575,578
phi29The TORSION action with label phi29 calculates the following quantities:| Quantity | Type | Description |
| phi29 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=578,580,601,604
phi30The TORSION action with label phi30 calculates the following quantities:| Quantity | Type | Description |
| phi30 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=604,606,621,624
psi0The TORSION action with label psi0 calculates the following quantities:| Quantity | Type | Description |
| psi0 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=1,26,29,31
psi1The TORSION action with label psi1 calculates the following quantities:| Quantity | Type | Description |
| psi1 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=31,59,62,64
psi2The TORSION action with label psi2 calculates the following quantities:| Quantity | Type | Description |
| psi2 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=64,73,76,78
psi3The TORSION action with label psi3 calculates the following quantities:| Quantity | Type | Description |
| psi3 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=78,87,90,92
psi4The TORSION action with label psi4 calculates the following quantities:| Quantity | Type | Description |
| psi4 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=92,120,123,125
psi5The TORSION action with label psi5 calculates the following quantities:| Quantity | Type | Description |
| psi5 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=125,135,138,140
psi6The TORSION action with label psi6 calculates the following quantities:| Quantity | Type | Description |
| psi6 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=140,151,154,156
psi7The TORSION action with label psi7 calculates the following quantities:| Quantity | Type | Description |
| psi7 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=156,177,180,182
psi8The TORSION action with label psi8 calculates the following quantities:| Quantity | Type | Description |
| psi8 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=182,191,194,196
psi9The TORSION action with label psi9 calculates the following quantities:| Quantity | Type | Description |
| psi9 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=196,205,208,210
psi10The TORSION action with label psi10 calculates the following quantities:| Quantity | Type | Description |
| psi10 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=210,225,228,230
psi11The TORSION action with label psi11 calculates the following quantities:| Quantity | Type | Description |
| psi11 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=230,240,243,245
psi12The TORSION action with label psi12 calculates the following quantities:| Quantity | Type | Description |
| psi12 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=245,256,259,261
psi13The TORSION action with label psi13 calculates the following quantities:| Quantity | Type | Description |
| psi13 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=261,282,285,287
psi16The TORSION action with label psi16 calculates the following quantities:| Quantity | Type | Description |
| psi16 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=335,345,348,350
psi17The TORSION action with label psi17 calculates the following quantities:| Quantity | Type | Description |
| psi17 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=350,378,381,383
psi18The TORSION action with label psi18 calculates the following quantities:| Quantity | Type | Description |
| psi18 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=383,392,395,397
psi19The TORSION action with label psi19 calculates the following quantities:| Quantity | Type | Description |
| psi19 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=397,406,409,411
psi20The TORSION action with label psi20 calculates the following quantities:| Quantity | Type | Description |
| psi20 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=411,439,442,444
psi21The TORSION action with label psi21 calculates the following quantities:| Quantity | Type | Description |
| psi21 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=444,454,457,459
psi22The TORSION action with label psi22 calculates the following quantities:| Quantity | Type | Description |
| psi22 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=459,470,473,475
psi23The TORSION action with label psi23 calculates the following quantities:| Quantity | Type | Description |
| psi23 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=475,496,499,501
psi24The TORSION action with label psi24 calculates the following quantities:| Quantity | Type | Description |
| psi24 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=501,510,513,515
psi25The TORSION action with label psi25 calculates the following quantities:| Quantity | Type | Description |
| psi25 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=515,524,527,529
psi26The TORSION action with label psi26 calculates the following quantities:| Quantity | Type | Description |
| psi26 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=529,544,547,549
psi27The TORSION action with label psi27 calculates the following quantities:| Quantity | Type | Description |
| psi27 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=549,559,562,564
psi28The TORSION action with label psi28 calculates the following quantities:| Quantity | Type | Description |
| psi28 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=564,575,578,580
psi29The TORSION action with label psi29 calculates the following quantities:| Quantity | Type | Description |
| psi29 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=580,601,604,606
omega1The TORSION action with label omega1 calculates the following quantities:| Quantity | Type | Description |
| omega1 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=26,29,31,59
omega2The TORSION action with label omega2 calculates the following quantities:| Quantity | Type | Description |
| omega2 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=59,62,64,73
omega3The TORSION action with label omega3 calculates the following quantities:| Quantity | Type | Description |
| omega3 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=73,76,78,87
omega4The TORSION action with label omega4 calculates the following quantities:| Quantity | Type | Description |
| omega4 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=87,90,92,120
omega5The TORSION action with label omega5 calculates the following quantities:| Quantity | Type | Description |
| omega5 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=120,123,125,135
omega6The TORSION action with label omega6 calculates the following quantities:| Quantity | Type | Description |
| omega6 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=135,138,140,151
omega7The TORSION action with label omega7 calculates the following quantities:| Quantity | Type | Description |
| omega7 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=151,154,156,177
omega8The TORSION action with label omega8 calculates the following quantities:| Quantity | Type | Description |
| omega8 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=177,180,182,191
omega9The TORSION action with label omega9 calculates the following quantities:| Quantity | Type | Description |
| omega9 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=191,194,196,205
omega10The TORSION action with label omega10 calculates the following quantities:| Quantity | Type | Description |
| omega10 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=205,208,210,225
omega11The TORSION action with label omega11 calculates the following quantities:| Quantity | Type | Description |
| omega11 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=225,228,230,240
omega12The TORSION action with label omega12 calculates the following quantities:| Quantity | Type | Description |
| omega12 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=240,243,245,256
omega13The TORSION action with label omega13 calculates the following quantities:| Quantity | Type | Description |
| omega13 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=256,259,261,282
omega14The TORSION action with label omega14 calculates the following quantities:| Quantity | Type | Description |
| omega14 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=282,285,287,296
omega17The TORSION action with label omega17 calculates the following quantities:| Quantity | Type | Description |
| omega17 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=345,348,350,378
omega18The TORSION action with label omega18 calculates the following quantities:| Quantity | Type | Description |
| omega18 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=378,381,383,392
omega19The TORSION action with label omega19 calculates the following quantities:| Quantity | Type | Description |
| omega19 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=392,395,397,406
omega20The TORSION action with label omega20 calculates the following quantities:| Quantity | Type | Description |
| omega20 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=406,409,411,439
omega21The TORSION action with label omega21 calculates the following quantities:| Quantity | Type | Description |
| omega21 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=439,442,444,454
omega22The TORSION action with label omega22 calculates the following quantities:| Quantity | Type | Description |
| omega22 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=454,457,459,470
omega23The TORSION action with label omega23 calculates the following quantities:| Quantity | Type | Description |
| omega23 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=470,473,475,496
omega24The TORSION action with label omega24 calculates the following quantities:| Quantity | Type | Description |
| omega24 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=496,499,501,510
omega25The TORSION action with label omega25 calculates the following quantities:| Quantity | Type | Description |
| omega25 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=510,513,515,524
omega26The TORSION action with label omega26 calculates the following quantities:| Quantity | Type | Description |
| omega26 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=524,527,529,544
omega27The TORSION action with label omega27 calculates the following quantities:| Quantity | Type | Description |
| omega27 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=544,547,549,559
omega28The TORSION action with label omega28 calculates the following quantities:| Quantity | Type | Description |
| omega28 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=559,562,564,575
omega29The TORSION action with label omega29 calculates the following quantities:| Quantity | Type | Description |
| omega29 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=575,578,580,601
omega30The TORSION action with label omega30 calculates the following quantities:| Quantity | Type | Description |
| omega30 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=601,604,606,621
chi1The TORSION action with label chi1 calculates the following quantities:| Quantity | Type | Description |
| chi1 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=59,31,32,35
chi2The TORSION action with label chi2 calculates the following quantities:| Quantity | Type | Description |
| chi2 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=73,64,65,68
chi3The TORSION action with label chi3 calculates the following quantities:| Quantity | Type | Description |
| chi3 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=87,78,79,82
chi4The TORSION action with label chi4 calculates the following quantities:| Quantity | Type | Description |
| chi4 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=120,92,93,96
chi5The TORSION action with label chi5 calculates the following quantities:| Quantity | Type | Description |
| chi5 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=135,125,126,129
chi6The TORSION action with label chi6 calculates the following quantities:| Quantity | Type | Description |
| chi6 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=151,140,141,144
chi7The TORSION action with label chi7 calculates the following quantities:| Quantity | Type | Description |
| chi7 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=177,156,157,160
chi8The TORSION action with label chi8 calculates the following quantities:| Quantity | Type | Description |
| chi8 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=191,182,183,186
chi9The TORSION action with label chi9 calculates the following quantities:| Quantity | Type | Description |
| chi9 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=205,196,197,200
chi10The TORSION action with label chi10 calculates the following quantities:| Quantity | Type | Description |
| chi10 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=225,210,211,214
chi11The TORSION action with label chi11 calculates the following quantities:| Quantity | Type | Description |
| chi11 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=240,230,231,234
chi12The TORSION action with label chi12 calculates the following quantities:| Quantity | Type | Description |
| chi12 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=256,245,246,249
chi13The TORSION action with label chi13 calculates the following quantities:| Quantity | Type | Description |
| chi13 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=282,261,262,265
chi14The TORSION action with label chi14 calculates the following quantities:| Quantity | Type | Description |
| chi14 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=296,287,288,291
chi16The TORSION action with label chi16 calculates the following quantities:| Quantity | Type | Description |
| chi16 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=345,335,336,339
chi17The TORSION action with label chi17 calculates the following quantities:| Quantity | Type | Description |
| chi17 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=378,350,351,354
chi18The TORSION action with label chi18 calculates the following quantities:| Quantity | Type | Description |
| chi18 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=392,383,384,387
chi19The TORSION action with label chi19 calculates the following quantities:| Quantity | Type | Description |
| chi19 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=406,397,398,401
chi20The TORSION action with label chi20 calculates the following quantities:| Quantity | Type | Description |
| chi20 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=439,411,412,415
chi21The TORSION action with label chi21 calculates the following quantities:| Quantity | Type | Description |
| chi21 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=454,444,445,448
chi22The TORSION action with label chi22 calculates the following quantities:| Quantity | Type | Description |
| chi22 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=470,459,460,463
chi23The TORSION action with label chi23 calculates the following quantities:| Quantity | Type | Description |
| chi23 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=496,475,476,479
chi24The TORSION action with label chi24 calculates the following quantities:| Quantity | Type | Description |
| chi24 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=510,501,502,505
chi25The TORSION action with label chi25 calculates the following quantities:| Quantity | Type | Description |
| chi25 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=524,515,516,519
chi26The TORSION action with label chi26 calculates the following quantities:| Quantity | Type | Description |
| chi26 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=544,529,530,533
chi27The TORSION action with label chi27 calculates the following quantities:| Quantity | Type | Description |
| chi27 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=559,549,550,553
chi28The TORSION action with label chi28 calculates the following quantities:| Quantity | Type | Description |
| chi28 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=575,564,565,568
chi29The TORSION action with label chi29 calculates the following quantities:| Quantity | Type | Description |
| chi29 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=601,580,581,584
chiaThe TORSION action with label chia calculates the following quantities:| Quantity | Type | Description |
| chia | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=31,32,35,37
chibThe TORSION action with label chib calculates the following quantities:| Quantity | Type | Description |
| chib | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=92,93,96,98
chicThe TORSION action with label chic calculates the following quantities:| Quantity | Type | Description |
| chic | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=156,157,160,162
chidThe TORSION action with label chid calculates the following quantities:| Quantity | Type | Description |
| chid | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=210,211,214,215
chieThe TORSION action with label chie calculates the following quantities:| Quantity | Type | Description |
| chie | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=261,262,265,267
chifThe TORSION action with label chif calculates the following quantities:| Quantity | Type | Description |
| chif | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=350,351,354,356
chigThe TORSION action with label chig calculates the following quantities:| Quantity | Type | Description |
| chig | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=411,412,415,417
chihThe TORSION action with label chih calculates the following quantities:| Quantity | Type | Description |
| chih | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=475,476,479,481
chiiThe TORSION action with label chii calculates the following quantities:| Quantity | Type | Description |
| chii | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=529,530,533,534
chijThe TORSION action with label chij calculates the following quantities:| Quantity | Type | Description |
| chij | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=580,581,584,586
chiaaThe TORSION action with label chiaa calculates the following quantities:| Quantity | Type | Description |
| chiaa | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=32,35,37,38
chibaThe TORSION action with label chiba calculates the following quantities:| Quantity | Type | Description |
| chiba | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=93,96,98,99
chifaThe TORSION action with label chifa calculates the following quantities:| Quantity | Type | Description |
| chifa | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=351,354,356,357
chigaThe TORSION action with label chiga calculates the following quantities:| Quantity | Type | Description |
| chiga | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=412,415,417,418
# --- End of included input ---
MOVINGRESTRAINTAdd a time-dependent, harmonic restraint on one or more variables. More details ...
ARGthe labels of the scalars on which the bias will act=d
STEP0This keyword appears multiple times as STEPx with x=0,1,2,=50000 AT0ATx is equal to the position of the restraint at time STEPx=2 KAPPA0KAPPAx is equal to the value of the force constants at time STEPx=1000
STEP1This keyword appears multiple times as STEPx with x=0,1,2,=2550000 AT1ATx is equal to the position of the restraint at time STEPx=4 KAPPA1KAPPAx is equal to the value of the force constants at time STEPx=2500
STEP2This keyword appears multiple times as STEPx with x=0,1,2,=8825000 KAPPA2KAPPAx is equal to the value of the force constants at time STEPx=0
STEP3This keyword appears multiple times as STEPx with x=0,1,2,=25100000 KAPPA3KAPPAx is equal to the value of the force constants at time STEPx=0
STEP4This keyword appears multiple times as STEPx with x=0,1,2,=37500000 KAPPA4KAPPAx is equal to the value of the force constants at time STEPx=0
... MOVINGRESTRAINT
PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=* STRIDE the frequency with which the quantities of interest should be output=1000 FILEthe name of the file on which to output these quantities=COLVAR
