Project ID: plumID:22.041
Source: ala4/plumed.dat
Originally used with PLUMED version: 2.8
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
# vim:ft=plumedEnables syntax highlighting for PLUMED files in vim. See here for more details.
phi1The 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=5,7,9,15
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=15,17,19,25
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=25,27,29,35
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=7,9,15,17
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=17,19,25,27
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=27,29,35,37
opesThe OPES_METAD action with label opes calculates the following quantities:| Quantity | Type | Description |
| opes.bias | scalar | the instantaneous value of the bias potential |
| opes.rct | scalar | estimate of c(t). log(exp(beta V)/beta, should become flat as the simulation converges. Do NOT use for reweighting |
| opes.zed | scalar | estimate of Z_n. should become flat once no new CV-space region is explored |
| opes.neff | scalar | effective sample size |
| opes.nker | scalar | total number of compressed kernels used to represent the bias |
| opes.nlker | scalar | number of kernels in the neighbor list |
| opes.nlsteps | scalar | number of steps from last neighbor list update |
: OPES_METADOn-the-fly probability enhanced sampling with metadynamics-like target distribution. This action has hidden defaults. More details TEMP temperature=300 ARGthe labels of the scalars on which the bias will act=phi1,phi2,phi3 PACEthe frequency for kernel deposition=500 BARRIERthe free energy barrier to be overcome=40 NLIST use neighbor list for kernels summation, faster but experimental
opes: OPES_METADOn-the-fly probability enhanced sampling with metadynamics-like target distribution. This action uses the defaults shown here. More details TEMP temperature=300 ARGthe labels of the scalars on which the bias will act=phi1,phi2,phi3 PACEthe frequency for kernel deposition=500 BARRIERthe free energy barrier to be overcome=40 NLIST use neighbor list for kernels summation, faster but experimental SIGMA the initial widths of the kernels=ADAPTIVE COMPRESSION_THRESHOLD merge kernels if closer than this threshold, in units of sigma=1 FILE a file in which the list of all deposited kernels is stored=KERNELS
PRINTPrint quantities to a file. More details FILEthe name of the file on which to output these quantities=COLVAR STRIDE the frequency with which the quantities of interest should be output=500 FMTthe format that should be used to output real numbers=%g ARGthe labels of the values that you would like to print to the file=*
The PRINT action with label calculates somethingENDPLUMEDTerminate plumed input. More details
