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How do I perform an analysis that GROMACS doesn't have a program for? |
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Saturday, 10 September 2005 |
We've created a small well-commented template analysis program for you;
look in /usr/local/gromacs/share/template (or wherever you have gromacs
installed.) This program reads a topology and trajectory and shows you
how to access both coordinates and topology information like atom
masses and charges. There is also a proper GROMACS Makefile in this
directory, so if you copy the entire contents of the directory you
should be able to type "make template" to build the program. It's easy
to add more programs or change the name by editing the Makefile.
Now,
if you wrote an analysis tool which, in your opinion, adds something
that is really missing in GROMACS, please post it on the developers mailing list so that all other GROMACS users can also benefit from it!
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