[gmx-users] posre.itp

[Anton Feenstra]

Sichun Yang wrote:

> I have a naive question about this file.
> Since it is not in ./share/top directory,
> should I copy this file to the directory? 
> In anther word, how can I use it since it is in the .top file?
> 
> I'm also confused about these *.itp files, are they called automatically?
> How can I double-check that I am using the correct *.itp?

grompp has an option to write the pre-processed topology file (something
like '-p processed.top', look at the help with grompp -h).

You should find messages from the 'C' pre-processer (cpp) in that file
about which .itp files were included where. (Note: the file is usually
very long since it includes *all* forcefield information explicitly.
Look for lines starting with an '#').


-- 
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/       |
|             | "If You See Me Getting High, Knock Me Down"           |
|             | (Red Hot Chili Peppers)                               |
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