Commands: Difference between revisions
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| [[ffparams]] | | [[ffparams]] | ||
| | | assemble force field parameters from provided target sets | ||
|- | |- | ||
| [[genpoints]] | | [[genpoints]] | ||
| | | generate points | ||
|- | |- | ||
| [[genrotors]] | | [[genrotors]] | ||
| | | generate rotors for [[genpoints]] | ||
|- | |- | ||
| [[getd3]] | | [[getd3]] | ||
| | | get Grimme D3 dispersion parameters | ||
|- | |- | ||
| [[getrmsd]] | | [[getrmsd]] | ||
| | | calculate RMSD between two points | ||
|- | |- | ||
| [[mmoptimize]] | | [[mmoptimize]] | ||
| | | optimize gometry | ||
|- | |- | ||
| [[ptsfreq]] | | [[ptsfreq]] | ||
| | | calculate vibrational frequencies for given point | ||
|- | |- | ||
| [[rmsdfit]] | | [[rmsdfit]] | ||
| | | supperimpose two points | ||
|- | |- | ||
| [[top2stop]] | | [[top2stop]] | ||
| | | convert AMBER topology to simplified topology suitable for ffdevel commands | ||
|- | |- | ||
| [[topfilter]] | | [[topfilter]] | ||
| | | manipulate with some FF interactions present in AMBER topology | ||
|- | |- | ||
| [[topreport]] | | [[topreport]] | ||
| | | print AMBER topology in human readable format | ||
|- | |- | ||
| [[vdwenefilter]] | | [[vdwenefilter]] | ||
| | | filter points generated by [[vdwgenprobe]] | ||
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| [[vdwgenprobe]] | | [[vdwgenprobe]] | ||
| | | generate points for training of LJ parameters | ||
|} | |} | ||