[gmx-users] g_velacc bug?

[Claudio J. Margulis]

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
function
that is totally different from the one I get for PF6-
I know the correlation function for P is right because I computed it
separately.
 
 
Thanks for looking into this.
Claudio.
 
 
>> Hi, I'm trying to use g_velacc to compute the velocity
autocorrelation
>> function for a set of molecules.
>> 
>> When I compute g_velacc for atoms it gives the correct answer (I
wrote
>> 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
that
--solves the problem? I'm afraid this program is not very often used,
and
--hence not well tested.
 
------------------------------------------------------------------------
-----------------
Claudio J. Margulis
Assistant Professor
Department of Chemistry
University of Iowa
319 CB
319-335-0615 (office)
http://www.uiowa.edu/~chemdept/faculty/margulis/index.html
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