Project ID: plumID:22.003
Source: ala2/opes/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.
phiThe TORSION action with label phi calculates the following quantities: Quantity | Type | Description |
phi | scalar | the TORSION involving these atoms |
: TORSIONCalculate a torsional angle. More details ATOMSthe four atoms involved in the torsional angle=5,7,9,15
psiThe TORSION action with label psi calculates the following quantities: Quantity | Type | Description |
psi | scalar | the TORSION involving these atoms |
: TORSIONCalculate a torsional angle. More details ATOMSthe four atoms involved in the torsional angle=7,9,15,17
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 ...
ARGthe labels of the scalars on which the bias will act=phi,psi
PACEthe frequency for kernel deposition=500
BARRIERthe free energy barrier to be overcome=30
NLIST use neighbor list for kernels summation, faster but experimental
STATE_WFILEwrite to this file the compressed kernels and all the info needed to RESTART the simulation=STATE
STATE_WSTRIDEnumber of MD steps between writing the STATE_WFILE=500*100
STORE_STATES append to STATE_WFILE instead of ovewriting it each time
...
opes: OPES_METADOn-the-fly probability enhanced sampling with metadynamics-like target distribution. This action uses the defaults shown here. More details ...
ARGthe labels of the scalars on which the bias will act=phi,psi
PACEthe frequency for kernel deposition=500
BARRIERthe free energy barrier to be overcome=30
NLIST use neighbor list for kernels summation, faster but experimental
STATE_WFILEwrite to this file the compressed kernels and all the info needed to RESTART the simulation=STATE
STATE_WSTRIDEnumber of MD steps between writing the STATE_WFILE=500*100
STORE_STATES append to STATE_WFILE instead of ovewriting it each time
TEMP temperature=-1 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 FMTthe format that should be used to output real numbers=%g STRIDE the frequency with which the quantities of interest should be output=500 FILEthe name of the file on which to output these quantities=COLVAR ARGthe labels of the values that you would like to print to the file=phi,psi,opes.*
The PRINT action with label calculates somethingENDPLUMEDTerminate plumed input. More details