[gmx-users] em.mdp

[Nuno R. L. Ferreira]

----- Original Message ----- 
From: <juraina at um.edu.my>
To: <gmx-users at gromacs.org>
Sent: Wednesday, July 14, 2004 10:03 AM
Subject: [gmx-users] em.mdp


> 
> Hi everyone,
> 
> I am rather new to Gromacs and would appreciate any input
> from anyone. 
> 
> I wanted to minimize my peptide first before going into md
> simulation. Do I prepare only one mdp file that comprises
> both em and md options, or do I prepare separate mdp files?
> And if the former is applicable, do I indicate the integrator
> only as md, while at the same time, having em options in the 
> same file?
> 

Hi Juraina

You have to write a mdp file for each run you want to perform.
So, if need to do a em and then a md, you will need two files.
Check one of the tutorials that are installed by default.

Best regards,
Nuno

> Any help would be greatly appreciated. Thank you.
> 
> Regards,
> Juraina
>  
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