On 5/24/12 6:35 AM, rama david wrote:
Thank you Justin for these correct explanation
Its really clear my lot of queries..
For the tutorial, NPT is conducted with restraints on all protein heavy
atoms. The production runs are conducted by restraining only one chain for
practical reasons.
These is my question ;
If we are doing NPT with restraints on all protein atom and production run by
conducted by restraining only one chain for protein...
means NPT and productin run mdp files should be different , Where these
information in mdp files???
It my request to you please tell me why these mdp files are almost same in
parameter ..
(Where you mentioned in mdp for npt to do restraints on all proteins heavy atoms
and for production md restraining only
one chain ..)
I don't understand what more I can say beyond what I already have.
-Justin
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
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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