PotsExport(pots, MDEngine, ...):
Export the given set of potentials (pots) to one of the available molecular dynamics packages:
- Parameters:
-
- pots
- The set of potentials to export
- MDEngine
- Name of the MD package to export to: 'LAMMPS', 'GROMACS', 'GALAMOST'
- npoints
- Number of points in the resulting tables
- Umax
- Max value of energy (kJ/mol) at the repulsive wall region
- Rmaxtable
- Maximum range of the table in Å(for both non-bonded and pair-bonds). Default 25.0
- PHImaxtable
- Maximum angle value (deg) in the table for angle-bendind bonds. Default 180.0
- filename
- Prefix for the potential files name. Default empty sting.
- interpol
- Perform interpolation (True), or keep original resolution of the table (False). Default True.
- method
- The interpolation method to use
'gauss' (default) or 'sciint', which gives smoother forces, but may produce artifacts near Rcut, so use it with care
- zeroforce
- - do not write forces into .xvg-file, but write zeros instead (optional argument).
In such case GROMACS should automatically calculate forces from potentials. Default:
False - forces are to be written. NB: Even if
zeroforce=True force values are plotted.
- noplot
- Do not produce supplementary plots. Default False
- hardcopy
- Save supplementary plot to eps-files. Default False.
- figsize
- Size of the supplementary plots
- dpi
- Resolution of the supplementary plots
Example:
MT.PotsExport(pot, MDEngine='GROMACS', Rmaxtable=25.0, PHImaxtable=180.0,
npoints=2500, Umax=6000.0, interpol=True, method='gauss', sigma=0.5,
noplot=False, hardcopy=True, figsize=(14,7.5), dpi=120)
