[gmx-users] Implicit Solvent with User Defined Potentials

David van der Spoel spoel at xray.bmc.uu.se
Thu May 9 08:04:30 CEST 2019

Den 2019-05-08 kl. 16:21, skrev Akash Banerjee:
> Dear Gromacs Developer,
> I want to use the implicit solvent (gbsa algorithm) along with User-defined
> tabulated potentials. Apparently, the implicit solvent option is not
> compatible with the vdw-type=USer option. Can I please get some advice on
> this?
> Thank you for your help.
> Kind regards,
> Akash
GB has been removed from GROMACS and if old versions do not have this 
option it seems you are out of luck.

David van der Spoel, Ph.D., Professor of Biology
Head of Department, Cell & Molecular Biology, Uppsala University.
Box 596, SE-75124 Uppsala, Sweden. Phone: +46184714205.

More information about the gromacs.org_gmx-users mailing list