Commands
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 |