Re: SMD-extension

From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Fri Aug 26 2011 - 08:20:28 CDT

On Fri, Aug 26, 2011 at 6:18 AM, MOhan maruthi sena
<sena.korukonda_at_gmail.com> wrote:
> Hello everyone,
>                         I am using smd to pull a peptide  surrounded by a
> protein.When i see the output file instead of extension , it is getting
> contracted.Can you please explain me why is it so?

isn't it obvious that you are likely using the wrong sign somewhere,
e.g. when specifying the pulling direction vector? ;)

MD (and that includes SMD) strictly adheres to the
"garbage-in-garbage-out" principle. particularly when
using a code that has been used successfully a _lot_.

cheers,
    axel.

>
>
> Thank you in advance,
>  -Keerthesh
>
>
>

-- 
Dr. Axel Kohlmeyer
akohlmey_at_gmail.com  http://goo.gl/1wk0
Institute for Computational Molecular Science
Temple University, Philadelphia PA, USA.

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