Project ID: plumID:21.034
Source: BEMETA/00/plumed.0.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
INCLUDEIncludes an external input file, similar to #include in C preprocessor. More details. Show included file FILEfile to be included=plumed_be-common.dat
# INCLUDE FILE=plumed_be-common.dat
The INCLUDE action with label plumed_be-common.dat calculates somethingRANDOM_EXCHANGESSet random pattern for exchanges. More details
The RANDOM_EXCHANGES action with label calculates somethingdih-000-01The TORSION action with label dih-000-01 calculates the following quantities:| Quantity | Type | Description |
| dih-000-01 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=1,5,22,24
dih-001-00The TORSION action with label dih-001-00 calculates the following quantities:| Quantity | Type | Description |
| dih-001-00 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=22,24,26,43
dih-001-01The TORSION action with label dih-001-01 calculates the following quantities:| Quantity | Type | Description |
| dih-001-01 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=24,26,43,45
dih-002-00The TORSION action with label dih-002-00 calculates the following quantities:| Quantity | Type | Description |
| dih-002-00 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=43,45,47,55
dih-002-01The TORSION action with label dih-002-01 calculates the following quantities:| Quantity | Type | Description |
| dih-002-01 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=45,47,55,57
dih-003-00The TORSION action with label dih-003-00 calculates the following quantities:| Quantity | Type | Description |
| dih-003-00 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=55,57,61,69
dih-003-01The TORSION action with label dih-003-01 calculates the following quantities:| Quantity | Type | Description |
| dih-003-01 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=57,61,69,71
dih-004-00The TORSION action with label dih-004-00 calculates the following quantities:| Quantity | Type | Description |
| dih-004-00 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=69,71,73,84
dih-004-01The TORSION action with label dih-004-01 calculates the following quantities:| Quantity | Type | Description |
| dih-004-01 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=71,73,84,86
dih-005-00The TORSION action with label dih-005-00 calculates the following quantities:| Quantity | Type | Description |
| dih-005-00 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=84,86,88,98
dih-005-01The TORSION action with label dih-005-01 calculates the following quantities:| Quantity | Type | Description |
| dih-005-01 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=86,88,98,100
dih-006-00The TORSION action with label dih-006-00 calculates the following quantities:| Quantity | Type | Description |
| dih-006-00 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=98,100,102,105
dih-006-01The TORSION action with label dih-006-01 calculates the following quantities:| Quantity | Type | Description |
| dih-006-01 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=100,102,105,107
dih-007-00The TORSION action with label dih-007-00 calculates the following quantities:| Quantity | Type | Description |
| dih-007-00 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=105,107,109,119
dih-007-01The TORSION action with label dih-007-01 calculates the following quantities:| Quantity | Type | Description |
| dih-007-01 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=107,109,119,121
dih-008-00The TORSION action with label dih-008-00 calculates the following quantities:| Quantity | Type | Description |
| dih-008-00 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=119,121,123,143
dih-008-01The TORSION action with label dih-008-01 calculates the following quantities:| Quantity | Type | Description |
| dih-008-01 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=121,123,143,145
dih-009-00The TORSION action with label dih-009-00 calculates the following quantities:| Quantity | Type | Description |
| dih-009-00 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=143,145,147,164
PRINTPrint quantities to a file. More details STRIDE the frequency with which the quantities of interest should be output=250 ARGthe labels of the values that you would like to print to the file=dih-000-01,dih-001-00,dih-001-01,dih-002-00,dih-002-01,dih-003-00,dih-003-01,dih-004-00,dih-004-01,dih-005-00,dih-005-01,dih-006-00,dih-006-01,dih-007-00,dih-007-01,dih-008-00,dih-008-01,dih-009-00 FILEthe name of the file on which to output these quantities=COLVAR
# --- End of included input ---
METADUsed to performed metadynamics on one or more collective variables. More details ARGthe labels of the scalars on which the bias will act=dih-000-01 PACEthe frequency for hill addition=500 HEIGHTthe heights of the Gaussian hills=0.8 SIGMAthe widths of the Gaussian hills=0.25 GRID_MINthe lower bounds for the grid=-pi GRID_MAXthe upper bounds for the grid=pi BIASFACTORuse well tempered metadynamics and use this bias factor=10.0 TEMPthe system temperature - this is only needed if you are doing well-tempered metadynamics=340
ENDPLUMEDTerminate plumed input. More details
