[gmx-users] Gromacs 4 with mpi interface

[Chitrita Dutta Roy]

What exactly Do we need to change in the topology file suppose if we add 2
NA+ ions in the system..???

On Thu, Dec 18, 2008 at 1:45 AM, Justin A. Lemkul <jalemkul at vt.edu> wrote:

>
>
> 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.
>
> -Justin
>
>
>> 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
> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
>
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