[gmx-users] histidine (HISB) planarity >> how about Trp?

[Berk Hess]

>From: Shirley Siu <siu at bioinformatik.uni-saarland.de>
>Reply-To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>Subject: Re: [gmx-users] histidine (HISB) planarity >> how about Trp?
>Date: Mon, 14 Aug 2006 18:07:13 +0200
>
>Hi everybody,
>
>I am also trying G53a6 in my protein simulation and it is observed that TRP 
>is less planar as compared to those in OPLS. The angle distribution of the 
>impropers are calculated to be wider and thus less populated in the 
>equilibrium angle. Would this hint to a problem in the setup or ff?

I do not think there is an error in ffG53a6.rtp for TRP.
OPLS and GROMOS use different approaches to keep
rings planar.
I don't know which force field would be closest to reality.
But I think slighlty more or less rigid rings will have little
influence on the properties of proteins.

Berk.