Re: [gmx-users] GPU + surface

Hello. ¿Have you removed periodicity?. Because you may only be seeing traversal of water molecules among copies of the periodic system. Lucio Montero Ph. D. student Instituto de Biotecnologia, UNAM Mexico El 08/08/13 07:39, Ondrej Kroutil escribió: Dear GMX users. I have done simulation of

RE: [gmx-users] GPU + surface

Hi, The -testverlet option is only for testing (as the name implies). Please set the mdp option cutoff-scheme = Verlet Also please update to 4.6.3, as this, potential, issue might have already been resolved. With the Verlet scheme the CPU and GPU should give the same, correct or incorrect, resul