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\(drf90\)

classical-only part of the Direct (or Discrete) Reaction Field (DRF) approach
Current version: 2012.01 (shared with CC-BY-NC license). See also all python tools and the drf90 pages.

MC block/namelist for Monte Carlo parameters

to be updated soon
MC block/namelist for Monte Carlo parameters
Parameter Description Default value
AMNFLX Minimum value for DFLEX 0.001
AMNROT Minimum value for DROT 0.001
AMNTRN Minimum value for DTRANS 0.001
AMXFLX Maximum value for DFLEX 0.01
AMXROT Maximum value for DROT 0.1
AMXTRN Maximum value for DTRANS 1.0
DELMAX Maximum energy difference allowed in one MC-step -0.1 Hartree
DFLEX Maximum change in flexible coordinates (see MECHANICS block how to define these) 0.005 a.u.
DROT Maximum change in quaternions to change the rotation of molecules 0.05
DTRANS Maximum change in translation of molecule 0.1 a.u.
ENSEMBLE Type of ensemble to be used (currently only NVT possible) NVT
IRATIO
 Parameter for adjusting DTRANS (every NRATIO steps) to arrange acceptance percentage
0 : Adjust with percentage
1 : Adjust with plus or minus 5 % (see RRATIO factor)
1
NBEMUPD Update BEM's every NBEMUPD steps 1
NPRINT Write output every NPRINT steps 10000
NPUNFRQ Write 'iteration'-file every NPUNFRQ steps 1000
NRANCONF Number of randomly chosen (accepted) conformations to be written to SIMDATA file 100
NRATIO
 Adjust DTRANS every NRATIO steps 1000
NRSTEPS Total number of Monte Carlo steps in the simulation 100000
OUTFOR
 String indicating that a SIMDATA-file should be made with some or all conformations
OUTFOR(1:4) = 'NONE' : No SIMDATA-file to be made
OUTFOR(1:4) = 'ACC ' : Only ACCepted configurations will be written to SIMDATA
OUTFOR(1:4) = 'LONG' : All configurations will be written to SIMDATA-file
OUTFOR(1:4) = 'RAND' : Choose NRANCONF conformations randomly and write them to SIMDATA
OUTFOR(5:8) = 'ALL ' : Write all energy components to SIMDATA-file
OUTFOR(9:12) = 'ALL ' : Write all energy components of analysis groups to SIMDATA-file
"NONENONENONE"
PRESSURE Pressure to be used in NPT-ensemble (atm) 1.0
RATMAX Upper limit of acceptance percentage permitted 0.6 (=60 %)
RATMIN Lower limit of acceptance percentage permitted 0.4 (=40 %)
RRATIO
 Scaling factor to be used with IRATIO = 1 1.05
SIMTEMP Temperature to be used in simulation (K) 298.15
VOLMAX Maximum change in volume (for NPT-ensemble) (a.u.) 0.05