GROMACS development

03/13/2006

12:11 PM GROMACS Bug #49: Wrong image convention for evaluating dummy atoms.

I am not sure if I understand. So you are saying that it was a chance that my
system worked after my patch and that t...

11:19 AM GROMACS Bug #49: Wrong image convention for evaluating dummy atoms.

ping again...
Please can you answer?

03/06/2006

11:53 AM GROMACS Bug #49: Wrong image convention for evaluating dummy atoms.

Ping.
van der Spoel? are you there?

02/25/2006

05:58 PM GROMACS Bug #49: Wrong image convention for evaluating dummy atoms.

Created an attachment (id=19)
Log file generated by a simulation with LINCS, otherwise with the original
files posted.

05:55 PM GROMACS Bug #49: Wrong image convention for evaluating dummy atoms.

I can't reproduce your LINCS warnings.
I am running exactly the same files as I uploaded, but with the constraint
al...

05:04 PM GROMACS Bug #49: Wrong image convention for evaluating dummy atoms.

Sure the problem happens with "broken molecules", that is, different atoms of
the same molecule having different imag...

02/18/2006

05:54 PM GROMACS Bug #49: Wrong image convention for evaluating dummy atoms.

Created an attachment (id=16)
Proposed fix
Go to the directory where md.c is, and do patch < md.c.diff

05:52 PM GROMACS Bug #49: Wrong image convention for evaluating dummy atoms.

Created an attachment (id=15)
Files used for reproducing the problem.

05:48 PM GROMACS Bug #49 (Closed): Wrong image convention for evaluating dummy atoms.

After running mdrun_d with a water system with van der Eerden model, mdrun_d
crashed. (Use attached files to reproduc...

12/30/2005

06:51 PM GROMACS Bug #39: Generation of initial velocities counts dummy atoms as normal atoms.

Created an attachment (id=9)
Modification of grompp.c
Go to the directory where grompp.c resides and run
patch < th...