[gmx-users] Gromacs installation
Mark.Abraham at anu.edu.au
Mon Jul 30 14:31:37 CEST 2012
On 30/07/2012 8:34 PM, rama david wrote:
> thank you for immediate reply...
> Suppose, If I installed from Fedora software packages
> How to check that Gromacs installed in Parallel version and can
> performed REMD????
Make topol0.tpr and topol1.tpr as copies of the same .tpr file, and run
mpirun mdrun_mpi -multi 2 -replex 10
It won't do REMD, but it'll complain about the temperatures being the
same, which serves to test that REMD will work.
Or just set up a proper REMD system and try it. See manual and webpage
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