[gmx-users] .top files

[Pedro Alexandre Lapido Loureiro]

> The [ moleculetype ] directive is used to define a single molecule, so you
> should have one for DPPC, and then [ atoms ], [ bonds ], etc for the 
> DPPC molcule.
> 
> After that, you can have a new [moleculetype] for HAL, with all section for
> this molecule.
> 
> Finally (at the very end) you have a [ system ] and then a [ molecules ] 
> section specifying
> how many molecules of each sort are present in the system.
> 
> I prefer to separate forcefields from molecule definitions, so that I 
> can just #include the
> forcefield and the molecules I need in each simulation, but that's a 
> matter of taste.
> 
> Cheers,
> 
> Erik
> 
 Thanks, Erik: it runs smoothly now!!
By the way, the main reference for this forcefield would be
"W. Jorgensen & J Tirado-Rives, J Am Chem Soc 110, 1657 (1988)" ?

Cheers, Pedro. 

--
Pedro Alexandre Lapido Loureiro
Laboratório de Física Biológica
Instituto de Biofísica
UFRJ
Brasil