[gmx-users] .top files

[Erik Lindahl]

Pedro Alexandre Lapido Loureiro wrote:

>Hello,
>
>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.

Cheers,

Erik