[gmx-users] About system requirement to gromacs

[Mark Abraham]

On 1/08/2012 5:49 PM, rama david wrote:
> Is it possible to install Gromacs in parrallel mode in following system
> in order to perform Replica Exchange Molecular Dynamics ( REMD )???????.......
>
> 1. Intel I5 processor, Dell Desktop.....
>
>
> and
>
> 2. Dell precision T 3500 Intel (R)Xeon (R)W3670 3.2 GHZ, 12M cache
>        4.8 GT/s QPI, Tutbo, HT, 6C.........
>
> Is it possible to install gromacs-openmpi in both system to perform REMD
>    or on only one ( Dell Precision T 3500 )...????

GROMACS will run well with Open MPI on either of these. You could do 
REMD on either machine by itself if there are multiple physical 
processors on it. In theory, you could do REMD across both machines, but 
one of them would be waiting for the other for lots of the time.

Mark