[gmx-users] adding dihedral terms

[Anton Feenstra]

David L. Bostick wrote:

> Dear all,
> 
> If I list 2 or more dihedrals in a row in a molecule.itp file, will those
> dihedral terms be added (i.e. superposed) in the resulting force field
> after grompping and running?  I know I can convert the superposed dihedral
> terms to an RB dihedral, but I just want to know ... is this what is done
> when listing 2 or more dihedral terms or is the 1st dihedral term simply
> overwritten by the second one listed in the molecule.itp file?

If by 'in a row' you mean on one line, that will not work. You should,
however, be able to enter (any number of) additional lines for the same
set of atoms, and as David suggested use 'gmxdump -s topol.tpr' on the
resulting toipology to make sure they got in there. (Perhaps you can try
a small molecule first for testing!)


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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| \_/ \_/ | | | Tel: +31 20 44 47608 - Fax: +31 20 44 47610           |
|             | Feenstra at few.vu.nl - www.few.vu.nl/~feenstra/         |
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