Search found 2 matches

by Bartłomiej Gostyński
Thu Jul 30, 2020 2:54 am
Forum: ForceBalance : Automatic Optimization of Force Fields and Empirical Potentials
Topic: Problems with test computations in Gromacs 2020
Replies: 3
Views: 1161

Re: Problems with test computations in Gromacs 2020

Theoretically, there's no obstacle in using an older version of Gromacs, but in reality it all depends on whether my CUDA 11.0 will properly support such an oldish program (CUDA 4.0 required). As far as I remember, there were some changes between versions that might affect its reverse compatibility ...
by Bartłomiej Gostyński
Wed Jul 29, 2020 6:48 am
Forum: ForceBalance : Automatic Optimization of Force Fields and Empirical Potentials
Topic: Problems with test computations in Gromacs 2020
Replies: 3
Views: 1161

Problems with test computations in Gromacs 2020

Hello, everyone! I had freshly installed Force Balance, so I decided to run several test computations included with this program in order to get aquainted with the software. Unfortunately, it turns out that already the first tutorial (001_water_tutorial) contains obsolete keywords that are removed f...