subject:"\[gmx\-users\] Gromacs 4.5\-beta2 forcefield troubles"

Re: [gmx-users] Gromacs 4.5-beta2 forcefield troubles with the GPU version

2010-08-12 Thread Rossen Apostolov

Hi, I commited a fix and now all AmberFF are supported with the GPU version. The other forcefields are not supported at the moment. Rossen On 8/10/10 12:19 PM, Karel Berka wrote: Hi all, I am trying to get 4.5-beta2 running on graphic card but mdrun-gpu (gcc 4.1.3) is still complaining ab

[gmx-users] Gromacs 4.5-beta2 forcefield troubles

2010-08-10 Thread Karel Berka

Hi all, I am trying to get 4.5-beta2 running on graphic card but mdrun-gpu (gcc 4.1.3) is still complaining about something in forcefields OPLS - The combination rules of the used force-field do not match the one supported by OpenMM: sigma_ij = (sigma_i + sigma_j)/2, eps_ij = sqrt(eps_i * eps_j)