[gmx-users] g_velacc bug?

Claudio J. Margulis claudio-margulis at uiowa.edu
Tue Dec 2 23:01:01 CET 2003

Dear David, 
I already did that, and my impression is that it is still broken.
I have a liquid that includes the ions PF6- 
Obviously P is for all purposes at the center of mass of the molecules.
If I compute the velocity autocorrelation function for P I get a
that is totally different from the one I get for PF6-
I know the correlation function for P is right because I computed it
Thanks for looking into this.
>> Hi, I'm trying to use g_velacc to compute the velocity
>> function for a set of molecules.
>> When I compute g_velacc for atoms it gives the correct answer (I
>> my own program to check)
>> When I compute it for molecules (with option -mol and and index file
>> with molecules not atoms)
>> I get strange results.
>> I looked at the source code (admitedly I'm a much better fortran
>> programmer than c) but these few lines look weird to me.
>> Can anybody tell me if  line 7 to 9 they are right or not?
--please replace by YY and ZZ and test. Could you report back whether
--solves the problem? I'm afraid this program is not very often used,
--hence not well tested.
Claudio J. Margulis
Assistant Professor
Department of Chemistry
University of Iowa
319 CB
319-335-0615 (office)
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