[gmx-users] New to Gromacs -- looking for insights

[Justin A. Lemkul]

Simone Pellegrini wrote:
> Dear all,
> I am researching optimization for MPI parallel programs.
> As I saw Gromacs seems to use MPI and my idea is to test some of the 
> program transformations I am aware of to improve the performance.
> 
> The main problem is how should I get started with Gromacs? :) Which of 
> the provided programs rely on MPI calls? and furthermore, where can I 
> find some significant input files?
> 

The first ports of call are the manual and the numerous tutorials posted online:

http://www.gromacs.org/Documentation/Tutorials

The only MPI-enabled program is mdrun.

-Justin

> Thanks in advance for the help.
> regards, S. Pellegrini
> 

-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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