[gmx-users] CCl4 G43a .rtp entry

[Anton Feenstra]

Hi,


There is a problem when pdb2gmx parses the CCl4 G43a .rtp entry, namely
that it adds angles and dihedrals. But, all internal interactions are
already represented by explicit bonds. The angles are superfluous and
cause grompp to choke in 'no default angletype' warnings.

The workaround is easy: parse only one CCl4 through pdb2gmx and then
remove angles and dihedrals. Works like a Charm^h^h^h^h^hGromacs.
But I thought I'd let you know anyway.


-- 
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 chem.vu.nl - www.chem.vu.nl/~feenstra/       |
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