| 7:01:03 AM PST - Mon, Jan 30th 2017 |
|
| In order to use the tools from other programs you would need to convert the output from NWChem into a format that the other program can read. For instance, GROMACS usually wants its trajectory files in trr, xtc, or pdb format so you would need to convert the xyz file that NWChem produces to one of those formats. CatDCD is one potential way to do this conversion (http://www.ks.uiuc.edu/Development/MDTools/catdcd/)
|