GROMACS development

06/02/2010

09:50 PM GROMACS Bug #356: g_sdf output has wrong normalization and wrong reference structure for more than one reference molecule

The description of the modes from the help text for reference:
In -mode 1 the triples will be just the 1st, 2nd, 3rd...

09:24 PM GROMACS Bug #356: g_sdf output has wrong normalization and wrong reference structure for more than one reference molecule

Strange, I get two-refmols.gro as:
Pure Water
3
1 SOL OW 1 0.325 -0.588 0.191
1 SOL HW1 2 ...

11/20/2009

03:29 PM GROMACS Bug #315: append option continuing to write to previous trajectory crashed when dealing with a large traj.trr file

This also happens to me at HLRN (https://www.hlrn.de) on the Lustre file system. Will provide more information, if ne...

10/15/2009

08:13 PM GROMACS Bug #356 (Closed): g_sdf output has wrong normalization and wrong reference structure for more than one reference molecule

Created an attachment (id=397)
a simple test case that reproduces the bugs
I have found two problems with g_sdf, I r...

02/22/2009

12:51 PM GROMACS Bug #298 (Closed): Segfault in a parallel particle decomposition run

Created an attachment (id=354)
tpr file that produces the error
I have encountered a segmentation fault with Gromacs...