[gmx-users] Gauche/Trans conformation

[David]

On Wed, 2003-01-15 at 17:00, Osmair Vital de Oliveira wrote:
> Hi!
> 
> I'm doing a  ethylene glycol simulation in gromacs 3.1.3. I isn't
> obtaining a structure with stable gauche conformation, but  a
> conformation in trans.
> I translated the oplsaa parameters to Ryckaert-Bellemans parameters of
> conformity with the manual in Gromacs.
> 
> oplsaa:
>    OH   CT   CT    OH       2.000   0/2   0.280   0/3
>    CT   CT   OH    HO      -0.356   0/1  -0.174 180/2   0.492   0/3
> 
> Gromacs:
> OH   CT   CT   OH  8.954000 1.757000 -8.368000 -2.343000 0.00000 0.00000
> CT   CT   OH   HO -0.444000 3.833000  0.728000 -4.117000 0.00000 0.00000
> 
> What is the problem? Please, can  help me?
How about the 1-4 interactions, do you scale them properly?

Wouldn't it be easier to use the built in OPLS force field?
> 
> Thank you very much ,
> 
> Osmair.
> _______________________________________________________________________
> -----------------------------------------------------------------------
>                        Osmair Vital de Oliveira
>                                Mestrando
> 
> Laboratorio de Quimica Teorica | Laboratory of Theoretical Chemistry
> Departamento de Quimica        | Department of Chemistry
>                Universidade Federal de Sao Carlos
>                   Sao Carlos - SP - Brazil
> 
>                 homepage www.lqt.dq.ufscar.br
> _______________________________________________________________________
> -----------------------------------------------------------------------
> 
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-- 
Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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