[gmx-users] Multiple parameter entries in itp with the same name

Andrew DeYoung adeyoung at andrew.cmu.edu
Sat Aug 2 22:01:41 CEST 2014


If I have a force field parameter file (for example, ffnonbonded.itp) with
multiple entries with the same name (for example, multiple [ atomtypes ]
entries with the name "CA"), which one is used by grompp: the first one or
the last one?

My guess is that the last one listed is used, but I guess I can do a gmxdump
of the .tpr file to find out for sure.

Thanks so much for your time.

Andrew DeYoung
Carnegie Mellon University

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