Re: [gmx-users] Cannot Generate CHARMM36 Topology for POPC with Virtual Sites

Dear Justin, I am facing the same problem and only difference is that I am using POPE lipids. I am using GROMACS 4.6.5 and error exists for in built CHARMM27 and CHARMM36 march release. Parameters are missing for following atomtypes. MNH3 CTL2 MCH3 CTL2 I have gone through the ff files and I

Re: [gmx-users] GROMACS-4.6.3 CUDA version on multiple nodes each having 2 GPUs

dware (i.e. nodes with different CPU/GPU setup), but now you're saying that all nodes are the same - case in which it should all work just fine with default settings! Cheers, -- Szilárd On Wed, Nov 13, 2013 at 7:55 PM, Prajapati, Jigneshkumar Dahyabhai wrote: > Hello, > > I am tryi

Re: [gmx-users] GROMACS-4.6.3 CUDA version on multiple nodes each having 2 GPUs

ter performance you can try mpirun -np 4 mdrun -gpu_id 0011on a single node or mpirun -np 8 mdrun -gpu_id 0011on two nodes Carsten On Nov 13, 2013, at 7:55 PM, "Prajapati, Jigneshkumar Dahyabhai" wrote: > Hello, > > I am trying to run MPI, OpenMP and CUDA enable GROMACS