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Manuel Luitz

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11/22/2013

12:00 PM GROMACS Bug #1387: Wrong return value in topsort.c
Typo,
@return bPert;@
should be the correct return statement
11:57 AM GROMACS Bug #1387 (Closed): Wrong return value in topsort.c
Function @gmx_bool gmx_mtop_bondeds_free_energy(const gmx_mtop_t *mtop)@
in @src/gmxlib/topsort.c@ returns always t...

12/14/2012

04:16 PM GROMACS Bug #894: Wrong rms deviation calculation in g_rmsf
The short version:
- there is no option -pbc in g_rmsf probably you mistake it for g_rms
- as Berk says, the fitt...

03/08/2012

05:47 PM GROMACS Feature #895 (In Progress): g_rmsf previous frame as reference
The previous frame of a trajectory can be used as reference structure instead of the fixed frame given with the -s fl...
05:36 PM GROMACS Bug #894 (Closed): Wrong rms deviation calculation in g_rmsf
The implementation of rms deviation in g_rmsf which can be switched on with the -od flag does not treat the periodic ...

03/07/2012

05:18 PM GROMACS Bug #893 (Closed): g_rmsf group index instead of atom number in output
The behaviour of g_rmsf output is weird. When selecting an arbitrary group of atoms for rmsf calculation, the resulti...

08/03/2011

04:13 PM GROMACS Bug #789 (Closed): Typo - case sensitivity of grompp
Attached a patch.

07/19/2011

10:50 AM GROMACS Bug #782 (Closed): A couple of typo fixes
I read over the gromacs manual during the last month and fixed all typo and latex issues on which I stumbled. Here is...

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