Multi generated topology

User discussions
1

GROMACS version: 2021
GROMACS modification: Yes/No

How can I/should I use more than one molecule with automated topology in a simulation.

Current top file reads,

#include “oplsaa.ff/forcefield.itp”

; included polypargen molecules

#include “atoms.itp”

#include “PEA.itp”
#include “XYL.itp”
#include “MES.itp”
#include “TMB.itp”

Here the atom types are grouped together in atoms.itp, does this cause the correct atom types to be read as grompp will produce an error.

Any advice is greatly appreciated

James

2

As long as all new atom types or any other parameters are declared before any [moleculetype] is introduced, it’s fine.