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Daniel Larsson

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02/18/2014

11:56 AM GROMACS Bug #1439 (Rejected): grompp chokes on incorrect reference structure file
If the reference file (-r) does not have the box vectors, you get a matrix inversion error (in the function read_posr...

03/30/2011

12:05 PM GROMACS Bug #726: g_sas
This is actually working as intended. I recommend you to look up how the solvent accessible surface is defined. (It i...

03/28/2011

12:17 PM GROMACS Bug #725 (Closed): Four letter residues and default index groups
Some forcefields have residues with 4 letters, e.g. amber with N- and C-terminals prepended with an N or a C.
Pdb...

03/24/2011

09:21 AM GROMACS Bug #724 (Closed): genbox does not insert molecules in the whole box for rhombic dodecahedron boxes
gromacs with the -ci and -nmol flags does not work correctly with rhombic dodecahedron boxes.
The insert feature f...

03/21/2011

11:20 AM GROMACS Bug #722 (Closed): trjconv -novel flag not working properly
trjconv does not remove velocities form a gro file using the -novel flag. Instead the velocities are written as they...

03/02/2011

05:53 PM GROMACS Bug #716 (Closed): Memory leak in g_rms when using the -prev flag
g_rms eats up all system memory and crashes when analyzing long and large trajectories using the -prev flag.

04/29/2008

02:44 PM GROMACS Bug #193 (Closed): template.c is not up to date with tpxio.c
In the latest CVS version (as of April 28, 2008) the file /share/template/template.c has a illegal call to the functi...

10/25/2007

01:16 PM GROMACS Bug #173: Unable to run genrestr due to a "Fatal error"
My comment doesn't seem to show up on the bugzilla bug page, so I add it again here:
Invoking genrestr with this com...
01:11 PM GROMACS Bug #173 (Closed): Unable to run genrestr due to a "Fatal error"
Invoking genrestr (the lastest CVS head version) to produce a position restrain file with this command:
>genrestr -f...

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