-- Forwarded message --
From: SEMRAN İPEK semrani...@gmail.com
Date: 2013-05-28 9:22 GMT+03:00
Subject: ion mutation in FEP
To: gmx-us...@gromacs.org
Dear Users,
I have been trying to carry out FEP calculations for a long time for
mutation of
Glutamine to Aspartic acid using
#include ligand2.itp
*
Best Regards,
ipek
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* For (un
#include p.itp
; Include ligand2 topology file
#include FMT.itp
**
I have been looking for your fruitful suggestions.
Regards,
ipek
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Sent from
Dear Justin;
Thank you very much. The problem has been resolved with your help. What you
are doing for gromacs users is very remarkable.
Thanks again.
Best Regards;
ipek
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.). Whatever I do was useless to cure
the PBC problem.
Could you please check my distance file showing the distance between ligand
and coenzyme during MD simulation?
And could you please share your experince if this is the PBC problem or
not?if yes, why trjconvc can not handle it?
Best Regards,
--ipek
looking forward to hearing from you.
Best,
ipek
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