[gmx-users] PME or Reaction field suitable for Gromos forcefield ?

[David van der Spoel]

On 2010-12-22 21.57, Sanku M wrote:
>
>
> ------------------------------------------------------------------------
> *From:* Sanku M <msanku65 at yahoo.com>
> *To:* gmx-user at 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.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se