[gmx-users] Re: gmx-users Digest, Vol 49, Issue 93

[friendli]

Thanks David. I will check them in ffoplsaabon.itp.

Is there any way to facilitate the understanding the atom types in the definition of [dihedrals]? actually I made use of gmxdump to try to avoid it. But now it seems it is still required.

LQ 




Message: 3
Date: Tue, 27 May 2008 12:23:35 +0200
From: David van der Spoel <spoel at xray.bmc.uu.se>
Subject: Re: [gmx-users] dihedral parameters in oplsaa
To: Discussion list for GROMACS users <gmx-users at gromacs.org>
Message-ID: <483BE127.9070308 at xray.bmc.uu.se>
Content-Type: text/plain; charset=ISO-8859-1; format=flowed

friendli wrote:


> No. there is no warning in grompp.
>
>   

then finally, are these parameters specified as zero in the
ffoplsaabon.itp file?

In that case it is probably correct.