CGenFF and NWCHEM

Just Got Here

6:33:59 AM PDT - Mon, Jul 13th 2020
I am attracted by the title features of NWCHEM QMMM. However, I wonder whether the parameterization of small molecules with the CGenFF force field can be used as such with NWCHEM in combination with CHARMM v 36. That would allow me a relatively plain transfer. Thanks

Forum Vet

10:32:12 AM PDT - Mon, Jul 13th 2020
Website shutting down
This website will be shutdown on July 31st 2020. The new NWChem website is available at https://nwchemgit.github.io/ Therefore, the forums will cease to operate, too. The NWChem forum is now hosted at google groups. The group is open to registered members. We invite NWChem users to register to the nwchem-forum google group. Please do mention your real name as display name during the registration process. The group can be accessed from the following link https://groups.google.com/forum/#!forum/nwchem-forum