[gmx-users] Multiple torsional parameters

Marcos Villarreal arloa at dqb.fcq.unc.edu.ar
Wed Aug 20 16:31:01 CEST 2003

> >You are probably defining two dihedral *types* for the same pair of atoms.
> >That won't work. What you will need to do, is add another dihedral to the
> >.rtp, .itp or .top of your lipid, and specify explicit parameters (or an
> >explicit type, like in the G43a* ff's) for both of them.
> >
> Thank you, Anton
> but that`s exactly what I have done. My .top file is an "explicit type"
> topology file, as long as it contains all the parameters of the force
> field. Those two lines I have "pasted" above are from my lipid.top file.
> And it did not work...

Dear Pedro,
Try this in your molecule.itp:

1  2  3  4    values_A
1  2  3  4    values_B

1 2 3 4  are the numbers of the atoms involved

Marcos Villarreal
Grupo de Biofisica
Departamento de Quimica Biologica - CIQUIBIC.
Universidad Nacional de Cordoba.
Cordoba. Argentina.

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