[ESPResSo] a question for developers/users of the tabulated potential

[Ana Vila Verde]

Hi all,

I'm trying to use the tabulated potential for dihedrals but I'm 
experiencing some problems.  Since this potential is still being tested, 
I was going through the source code in tab.h to try to find the source 
of the problem and I found something that may not be right: 
   In line 83 of file tab.h [espresso-2.1.0] it says "return 4" [which 
causes the code to stop with message "bond angle potential has to be 
defined in the interval 0 to pi"].  However, reading lines 76 to 83 
makes me think that it should be  "return 3" [the code returns with 
message "Could not find start the start token <#>"].

It would be great if someone could correct me or confirm that I'm wrong!

Ana



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Ana Vila Verde
Post-doctoral scholar
FOM Institute for Atomic and Molecular Physics [AMOLF]
P.O.Box 41883
1009 DB Amsterdam
The Netherlands
Phone: +31-20-6081392
Fax: +31-20-6684106
E-mail: address@hidden

University of Minho
Physics Center
Campus de Gualtar
4710-057 BRAGA
Portugal
E-mail:address@hidden
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