[gmx-users] dihedral parameters in oplsaa

[David van der Spoel]

friendli wrote:
> 
> 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.
Read through the ffoplsaa* files.

> 
> LQ
> PS,
> Sorry, I forget to change the subject when reply last time, so I send it 
> here again.
> Can anyone tell me how to ask for the individual emails rather than the 
> gmx-user digest? look like all other get the reply individually. thanks.
Go to the website and change your priorities to non-digested.
> 
> 
> 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.
> 
> 
> 
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-- 
David van der Spoel, Ph.D.
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se