[gmx-users] Gromacs 4 with mpi interface

Justin A. Lemkul jalemkul at vt.edu
Wed Dec 17 21:15:19 CET 2008

Chitrita Dutta Roy wrote:
> Can anyone give me a detailed notes on how to install gromacs 4 with mpi 
> feature..I am using Intel Q9300 and fedora 10.It's very urgent as i am 
> new to using gromacs plz give me as detailed note as possible..

Installation instructions are on the Gromacs webpage and the wiki site 
(including a heading called "Using MPI").

> And after adding some ions using genion when i try to run grompp again 
> before final mdrun i get some error telling mismatches in .top and .gro 
> file in some atoms although i have changed the top files as normally we 
> should adding the ions and changing the total number of solvents 
> accordingly..Why is it happening Can anybody help..plzz??

Then you haven't updated your topology correctly.  Without seeing your command 
line and the output, it's hard to say much more.  The wiki site (again) is your 
friend here.


> Thanks.
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Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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