[gmx-users] LJ parameters

Pedro Alexandre de Araujo Gomes Lapido Loureiro paloureiro at biof.ufrj.br
Tue Jul 23 20:00:26 CEST 2002

> >Hello,
> >
> >I wish to simulate a DPPC bilayer, using the GROMOS96 45a3 LJ parameters for
> >the
> >CH2/CH3 of the lipid tails (CL2/CL3).
> >
> Be warned that Alex de Vries in Groningen has tested this, and the 
> Gromos96 force field
> still results in much too low areas/lipid, even with the new tail 
> parameters.

Yes, I know that :( , but I am using non-zero surface-tension to "circumvent" 
this weakness in the forcefield.

> 1. If an interaction is given explicitly in the [ pairs ] (1,4) or [ 
> nonbond_params ] (normal interactions),
>     that value will always be used.
Even if I say "generate pairs=yes" bearing in mind those pairs not included in 
the [pairs] section?

Cheers, Pedro.

Pedro Alexandre Lapido Loureiro
Laboratório de Física Biológica
Instituto de Biofísica

More information about the gromacs.org_gmx-users mailing list