Ondrej Marsalek
Activity
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...
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