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

From: Ana Vila Verde
Subject: [ESPResSo] a question for developers/users of the tabulated potential
Date: Mon, 27 Oct 2008 19:27:56 +0100
User-agent: Thunderbird (X11/20080501)

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 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

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