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Martin Hoefling

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03/26/2014

05:25 PM GROMACS Revision 8289f698: Interactive Molecular Dynamics (IMD)
IMD allows to interact with and to monitor a running molecular dynamics
simulation. The protocol goes back to 2001 ("...

06/18/2012

03:17 PM GROMACS Revision 283a0e5a: gmx_dyecoupl: check selected groups from user
check if the user accidentally selected the same group twice. Abort
with error, since this will not produce any meani...

05/25/2012

12:09 PM GROMACS Revision 6afee3a6: fixed [dd] and [TT] typos in documentation of mdrun and gmx_sans
Change-Id: Ia51f67b2b056f66072875d2c7a366ae4685bf9d4

01/31/2012

10:39 PM GROMACS Revision 89035bc4: implemented -intra switch for g_dist (now based on release-4-6)
Change-Id: I7fc226a71bd5bd5e1be866177fbecf5dd443dbd1

05/21/2009

02:20 PM GROMACS Bug #327: g_mindist in 4.0.4 produces weird results
I double checked the distance lists and couldn't find residues in chA and chB with the same distance. Maybe I misinte...

05/20/2009

01:23 PM GROMACS Bug #327: g_mindist in 4.0.4 produces weird results
Created an attachment (id=374)
Tarball with traj / tpr / input pdb / ndx file and g_mindist -or output
01:03 PM GROMACS Bug #327 (Closed): g_mindist in 4.0.4 produces weird results
Analyzing a transient protein complex (chain A with residue 1-110 and B resid 111-199), I get weird results:
I am us...

04/28/2009

07:53 PM GROMACS Bug #308: gmxcpp does not support #elif
also - it would be good if gmxcpp either supports preprocessor directives with spaces:
# define
instead of

#defi...

11/13/2008

02:58 PM GROMACS Bug #258: libmd.so and libgmx.so are not linked vs. each other
Yes, the dependency issue should be solved, but shouldn't libmd be linked vs libgmx in case of shared libraries since...
02:31 PM GROMACS Bug #258: libmd.so and libgmx.so are not linked vs. each other
OK, so then only mdlib should be linked vs gmxlib.
nm -u libgmx.so | grep -v GLIBC
w _Jv_RegisterC...

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