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{| | Navigation: [[Documentation]] / [[Commands]] | ||
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{| class="wikitable" | |||
| '''Command''' | |||
| '''Description''' | |||
|- | |||
| [[compenepts]] | | [[compenepts]] | ||
| compare TRG energies between two points | | compare TRG energies between two points | ||
| Line 34: | Line 39: | ||
|- | |- | ||
| [[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]] | ||
|- | |- | ||
| [[vdwgenprobe]] | | [[vdwgenprobe]] | ||
| | | generate points for training of LJ parameters | ||
|} | |} | ||
Latest revision as of 13:17, 4 March 2019
Navigation: Documentation / Commands
| Command | Description |
| compenepts | compare TRG energies between two points |
| compenetop | compare MM energies between two points |
| compfreq | compare vibrational frequencies between two points |
| compgeo | compare internal geometries between two points |
| cos2grbf | convert cos series to rational basis functions for dihedrals |
| cvgradient | calculate and test gradients for collective variables |
| ffenergy | calculate MM energy |
| ffexternal | provides MM energies, gradients, and Hessian for the Gaussian program |
| ffgradient | calculate and test MM gradient |
| ffhessian | calculate and test MM Hessian |
| ffoptimize | optimize force field parameters |
| ffparams | assemble force field parameters from provided target sets |
| genpoints | generate points |
| genrotors | generate rotors for genpoints |
| getd3 | get Grimme D3 dispersion parameters |
| getrmsd | calculate RMSD between two points |
| mmoptimize | optimize gometry |
| ptsfreq | calculate vibrational frequencies for given point |
| rmsdfit | supperimpose two points |
| top2stop | convert AMBER topology to simplified topology suitable for ffdevel commands |
| topfilter | manipulate with some FF interactions present in AMBER topology |
| topreport | print AMBER topology in human readable format |
| vdwenefilter | filter points generated by vdwgenprobe |
| vdwgenprobe | generate points for training of LJ parameters |