From: Hannes Loeffler (Hannes.Loeffler_at_stfc.ac.uk)
Date: Wed Oct 30 2013 - 06:02:54 CDT
On Wed, 30 Oct 2013 11:37:45 +0530
Revthi Sanker <revthi.sanker1990_at_gmail.com> wrote:
> 3. RAS-RAF files:- in which the md.in is the conventional MD input for
> NAMD( please correct if I am wrong) which I am unable to run as some
> of the files required in the input fields are missing. I am a
> beginner to MD and I am unable to understand how to run this mmpbsa
Before you can do the actual MM-PBSA analysis you will have to run your
MD simulation(s). If things go wrong you would need to explain in
detail what you have done and what feedback you got from NAMD. The
md.in file was provided for documentation purposes. You may have to
adapt it for your needs.
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