feenstra at chem.vu.nl
Wed Aug 18 17:37:39 CEST 2004
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 '#').
| | |
| _ _ ___,| 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/ |
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