[gmx-developers] tabulated bonded potential in CVS

Berk Hess hessb at mpip-mainz.mpg.de
Wed Aug 29 10:07:16 CEST 2007

Berk Hess wrote:

>Lu Lanyuan wrote:
>>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
>I implemented the tabulated bonded potentials and for me, as well as my
>they work fine.
>Could you file a bugzilla report?
I fixed the bug that caused this segv.


More information about the gromacs.org_gmx-developers mailing list