Commands: Difference between revisions
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Navigation: [[Documentation]] / [[Commands]] | Navigation: [[Documentation]] / [[Commands]] | ||
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| '''Command''' | |||
| '''Description''' | |||
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| [[compenepts]] | | [[compenepts]] | ||
| compare TRG energies between two points | | compare TRG energies between two points | ||
Revision as of 12:46, 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 | |
| genpoints | |
| genrotors | |
| getd3 | |
| getrmsd | |
| mmoptimize | |
| ptsfreq | |
| rmsdfit | |
| top2stop | |
| topfilter | |
| topreport | |
| vdwenefilter | |
| vdwgenprobe |