[gmx-users] GPU - protein in water
s.neumann08 at gmail.com
Thu Aug 9 09:49:28 CEST 2012
Dear Gmx Users,
I have on the HPC cluster installed Gromacs VERSION
4.6-GPU-dev-20120607-7ce3372 (called gromacs 4.6-hybrid-beta). I want
to simulate chain of 80 residues in explicit solvent model using GPUs.
Has anyone simulated the system like this under this version and can
advise about mdp options? I know I have to use Amber or Charmm
(-nocmap), Andersen thermostat, pbc=xyz. Any other requirements?
Can I use tpr file for mdrun produced by Gromacs 4.5.4?
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