[gmx-users] Dundee PRODRG2

[Anton Feenstra]

Ruben Martinez Buey wrote:

> Dear Hernan,
> Just check it by hand, especially the atom charges. It should be 
> reliable but...

Bonds can be checked easily with ngmx. It draws all (and only) bonds
actually defined in the topology. (It would be great to have a similar
option for angles and dihedrals, by the way.) You'll need a .tpr file
and a .gro or .pdb file (that you can give to ngmx as 'trajectory').


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
|(   |   )| | | De Boelelaan 1083 - 1081 HV Amsterdam - Netherlands   |
| \_/ \_/ | | | Tel: +31 20 44 47608 - Fax: +31 20 44 47610           |
|             | Feenstra at chem.vu.nl - www.chem.vu.nl/~feenstra/       |
|             | "If You See Me Getting High, Knock Me Down"           |
|             | (Red Hot Chili Peppers)                               |
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