[gmx-users] GROMOS 45A3 ff

[Nuno R. L. Ferreira]

Hi.

After some MD using ffG43a1 in a system composed of protein+solvent, I want
to extend my work to bilayers (protein+solvent+bilayer).

I know that Dr. van Gunsteren has a new GROMOS 45a3 forcefield.  Has anyone
done some tests with this f.f. under gmx?

I think Pedro A. L. Loureiro asked some questions about implementation of
this f.f.. How's the work Pedro?

Or should I stay with the ffG43a2x, and hack the parameters of the lipid
molecule from Dr. Tieleman's lipid.itp, as sugested by Erik (Mon,10 Feb
2003)?
I want to maintain a certain consistency between the runs and the forcefield
used, in order to compare them.
I'm a bit confused in which f.f. to use, even after reading some stuff from
the mailing list.
Any comments?

Regards,
Nuno


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Nuno Ricardo Santos Loureiro da Silva Ferreira
Departamento de Química
Faculdade de Ciências e Tecnologia
Universidade de Coimbra
3004-535 Coimbra - Portugal
Fax: +351 239 827703  - www.biolchem.qui.uc.pt
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