Commands
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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 |