[gmx-users] Charge of Ethylene glycol

[Osmair Vital de Oliveira]

Hi

Which atoms (CT and HC) i use for ethylene glycol, in OPLS-AA,
considering the atoms opls_169 (OH diols, charge -0.700) and
opls_170 (HO diols, charge 0.435) for which
charge total equal zero.

Thanks


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                    Osmair Vital de Oliveira
                           Mestrando

Laboratorio de Quimica Teorica |  Laboratory of Theoretical Chemistry
Departamento de Quimica        |  Departament of Chemistry
                  Universidade Federal de Sao Carlos
                      Sao Carlos - SP - Brazil
                    e-mail: osmair at qt.dq.ufscar.br
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                    homepage: www.lqt.dq.ufscar.br