ffparam package
Subpackages
- ffparam.ffpcore package
- Submodules
- ffparam.ffpcore.CharmmInputWriter module
- ffparam.ffpcore.CoordinateWriter module
- ffparam.ffpcore.EleInfo module
- ffparam.ffpcore.GaussInputWriter module
- ffparam.ffpcore.GaussParser module
- ffparam.ffpcore.MMWriter module
- ffparam.ffpcore.Psi4InputWriter module
- ffparam.ffpcore.Psi4Parser module
- ffparam.ffpcore.QMResultWriter module
- ffparam.ffpcore.crd_top_reader module
- ffparam.ffpcore.ffp_rdkit module
- ffparam.ffpcore.mcsa module
- ffparam.ffpcore.mmfileio module
- ffparam.ffpcore.mmfileio_scan module
- ffparam.ffpcore.moleculereader module
- ffparam.ffpcore.orphan module
- ffparam.ffpcore.qmfileio module
- Module contents
Submodules
ffparam.FFPMainWindow module
ffparam.Windowsaction module
- class ffparam.Windowsaction.Winact(strfile, resname, fftype=None)
Bases:
object- CreateMM(cqmaction=None, work_dir=None, dafile=None, drude=False)
- CreatePDB(work_dir=None)
- CreateQM(cqmaction=None, filein=None, fileout=None, work_dir=None, recenter=False, qmeng=None, qmtop=None, char=0, mult=1, dafile=None, genwatqminp=False, bsse=False, atomchoice=[], pesfile=None, dihatomnam=[], dihrange=[], vdwfile=None, genvdwqminp=False, inte_with='')
- ParseQM(cmmaction, filein=[], fileout=None, work_dir=None, qmeng=None, checkpoint=True, lot=None, parentfile=[], scale=1.0, pscale=1.0)
- PrecursorFiles(dafile=None, pesfile=None, vdwfile=None, zmat=None, inte_atoms=[], inte_with='', work_dir=None)
- anycoortocrd(filein, work_dir=None, outfile=None)
- appendlsfitpar(work_dir=None, fileout=None, qmenef=None, mmenef=None, prmout=None, eneout=None, cpara=[], mpara=[], wtf=None, grf=None, bias=None)
- ffpcoords(filein, recenter=False, dafile=None)
- lsfitparstr(parameter_file, work_dir=None, cpara=[], parafile_out=None)
- molvibicumatped()
- readcoor()
- wham_combine(workdir)
- ffparam.Windowsaction.molprop(filein, recenter=False)
ffparam.diffcalc module
- ffparam.diffcalc.dipoldiffcalc(filemm, fileqm)
- ffparam.diffcalc.intediffcalc(filemm, fileqm)
- ffparam.diffcalc.quicdiffcalc(filemm, fileqm)
- ffparam.diffcalc.readdipofile(filein)
- ffparam.diffcalc.readintefile(filein)
- ffparam.diffcalc.readquicfile(filein)