[gmx-developers] bugs fixed in pairs type 3 for free-energy decoupling

Berk Hess hessb at mpip-mainz.mpg.de
Fri Mar 10 17:17:45 CET 2006


This is a message for those who are using/testing the new pairs type 3 for
free-energy decoupling in the development version.
I have just fixed some bugs.
grompp could crash while processing pairs of type 3.
And I forgot to turn off fudgeQQ and set the correct number of types
for the lookup of LJ parameters for pairs type 3.
I didn't notice this while testing, because my Gromos FF system
was not affected by the bugs.

BTW you might only want to update toppush.c and nonbonded.c
as some recent changes in CVS can cause problems on some machines.


More information about the gromacs.org_gmx-developers mailing list