[gmx-developers] tabulated bonded potential in CVS

Lu Lanyuan lulanyuan at msn.com
Mon Aug 20 19:10:16 CEST 2007

I'm wondering if anyone has tested the tabulated bonded potential function 
in CVS version (VERSION 3.3.99_development_20070720).
I was trying a united atom methanol case in the "tutor/methanol" directory. 
I changed the Me-O bond from 
[ bonds ]
;  ai  aj funct           c0           c1
1       2       1          0.13600     376560.
[ bonds ]
;  ai  aj funct           c0           c1
1       2       8          376560.     0
And I calculated the u(r) and -u(r)' using the formular:
u(r)=0.5*(r-0.136)^2 -u(r)'=-(r-0.136)
Thus I built my table_b0.xvg as three columes r,u(r),-u(r)'. I was using a 
r space 0.002 nm and r range 0-1 nm.
But every time I got "Segmentation fault" and couldn't run my simulation. I 
tried the same input files without tabulated bonded interactions and it 
worked fine. Is this a bug or just because the tabulated bonded potential 
code is not completed?
I do appreciate it if anyone can give me some hints.

Lanyuan Lu
Department of Chemistry
Uinversity of Utah

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