Dear Gromacs Users, I am trying Gromacs/4.5.5-OpenMM on GPU with CUDA support. when I run grompp-gpu to generate the .tpr file, it worked well: grompp-gpu -f input_min.mdp -o min.tpr -c box1.g96 however, then I run mdrun-gpu "mdrun-gpu -s min -o min -c min.g96 -x min -e min -g min", it was stopped with the error: Fatal error: OpenMM supports only the following integrators: md/md-vv/md-vv-avek, sd/sd1, and bd.
Could someone please explain what this error means and the appropriate way to remedy it? Thank you in advance. Best regards, Cuong -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users * Only plain text messages are allowed! * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
