[gmx-users] Gauche/Trans conformation

[Osmair Vital de Oliveira]

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?

Thank you very much ,

Osmair.
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                       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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