[gmx-users] .top files
lindahl at stanford.edu
Wed Oct 30 21:38:19 CET 2002
Pedro Alexandre Lapido Loureiro wrote:
>is it possible to use a top file containing more than one molecule?
> ;Name nrexcl
> DPPC 3
> HAL 3
Sure. You can even repeat the same molecule several times, like:
>I have built one. Grompp accepts every section (moleculetype, bonds, pairs etc)
>but crashes with:
>Fatal error: Moleculetype DPPC contains no atoms
Make sure you have the 'molecule' section that describes the types and
names of the atom in each molecule.
Normally, it is easier to have this in a separate .itp file so you can
include DPPC.itp in several different topologies.
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