[gmx-users] Re: dmso

[F.Hao at chem.rug.nl]

From: Anton Feenstra <feenstra at chem.vu.nl>
Organization: Vrije Universiteit Amsterdam - Pharmaceutical Chemistry
CC:  john.dalmaris at imperial.ac.uk
Subject: Re: [gmx-users] Fwd: dmso
Reply-To: gmx-users at gromacs.org

>> Hello gromacs Users,
>>
>>
>>
>> I am facing some problems with the DMSO box I am trying to set up (in
[...]
>> I am concerned about the Dihedral parameters and I would like to ask
>> what are the parameters you are using for the dihedrals.

I am using the dmso model produced by Daan P. Geerke from
Prof. van Gunsteren's group. It is on JPC 2003.
The dihedral in which is:

[ dihedrals ]
;  ai  aj      ak      al   funct     xi         kxi
1       2       4       3       2 35.264     334.720    ; default params

May this be helpful.


-- 
Best regards

Yours sincerely

Hao Fan :-)

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Drs. Hao Fan                            email F.Hao at chem.rug.nl
Lab. of Biophysical Chemistry
University of Groningen
Nijenborgh 4                            9747 AG GRONINGEN
The Netherlands


Please don't call me on Friday due to the group meeting.
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