[gmx-developers] LINCS broken in CVS?
hessb at mpip-mainz.mpg.de
Tue Jul 5 09:04:54 CEST 2005
Justin MacCallum wrote:
> I'm currently working on implementing a parallel version of the
> Adaptive Force Bias method in GROMACS. In my testing I've noticed that
> LINCS and shake seem to be broken in the current CVS. When I take a
> topology that worked with 3.2.1 and re-run grompp and mdrun with CVS I
> get lincs errors. According to the output it appears that LINCS thinks
> the constraint length is zero, despite the fact that gmxdump gives the
> correct distances.
I have fixed it.
In my previous commit of clincs.c I put a 0 on the wrong side of an
(stupid enough I only tested the code with zero length constaints =
Thanks for reporting this,
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