[gmx-users] Methanol geometry parameters
chandanz at gmail.com
Thu Dec 3 11:23:34 CET 2015
I believe oplsaa itp for methanol comes with gromacs5.1. Alternatively you
can download parameters from virtual chemistry.org
On Dec 3, 2015 3:02 PM, "Daniele Veclani" <danieleveclani at gmail.com> wrote:
> Dear all.
> I want to study a molecule using methanol as solvent.
> I have some problem to understanding which geometry of methanol is used by
> the OPLS- all atom force field (JACS, 1996, 118, 11225). In the paper
> published on JACS in 1996 there are no details on the geometries of the
> models they are parametrizing.
> Moreover, do you know if I can find somewhere the topology file for this
> methanol model (from the download topologies page I've downloaded the
> topology but there are no geometric parameters like distances, angles and
> Thank you in advance
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