[gmx-users] .top files

Erik Lindahl 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?
>For example,
>     [moleculetype]
>     ;Name       nrexcl
>     DPPC          3
>     HAL           3
Sure. You can even repeat the same molecule several times, like:

DPPC    10
SOL      230
DPPC    10
SOL       230

>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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