On 2010-12-22 21.57, Sanku M wrote:
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*From:* Sanku M <msank...@yahoo.com>
*To:* gmx-u...@gromacs.org
*Sent:* Wed, December 22, 2010 1:06:09 PM
*Subject:* PME of Reaction field for Gromos forcefield ?
Hi,
I was trying to use g53a5 gromos forcefield for my study of protein in
water . But, I found the original parameterization paper of gromos , in
general uses reaction field for considering long range electrostatics .
But, I was wondering among PME and reaction field , which one will be
more apprpriate . Does PME cause any artifact if used with Gromos
forcefield ?
Alternatively, if I can get a sample .mdp file for typical gromos
forcefield simulation, that will also be very helpful .
Sanku
Check out
Oliver Lange, David van der Spoel and Bert de Groot: Scrutinizing
Molecular Mechanics Force Fields on the Microsecond Timescale With NMR
Data Biophys. J. 99 pp. 647-655 (2010)
We find that all FF perform better with PME.
--
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
sp...@xray.bmc.uu.se http://folding.bmc.uu.se
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