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- 07:34 PM GROMACS Bug #2077 (Closed): Grompp shows no warning when reading redundant dih. parameters for the same atomtype from different .itp files.
- If more than one file #included in the .top define parameters for the same type 9 dihedral, grompp throws no warning ...
- 02:15 PM GROMACS Bug #1865 (Resolved): Figure for gmx rdf is rotated in the PDF manual
- Applied in changeset commit:860a5922326ff56394d6c87d065388881dda57c4.
- 11:37 PM GROMACS Revision 860a5922: Rotate Figure 8.2 in manual.
- Fixes #1865
- 10:09 PM GROMACS Bug #1865 (Closed): Figure for gmx rdf is rotated in the PDF manual
- Figure 8.2: Definition of slices in @gmx rdf@ appears rotated 90 degrees in the PDF manual
- 11:00 PM GROMACS Feature #941: mdrun could check for NaNs before weiting checkpoint
- Now that's funny. I finally bumped with the NaN issue again and noticed that running grompp in one certain machine wi...
- 08:35 PM GROMACS Feature #941: mdrun could check for NaNs before weiting checkpoint
- I'll provide one in a few days (have to search through my disk)
- 10:35 PM GROMACS Feature #941: mdrun could check for NaNs before weiting checkpoint
- Well, that also happens with "vanilla" Gromacs 4.5.5.
The simulation "should" automatically crash, but sometimes t...
- 01:56 PM GROMACS Revision fc032f93: Fixed L-BFGS trajectory output.
- This bug made mdrun ignore nstxout and nstfout when running l_bfgs.
When calling write_traj, MDOF_X|MDOF_F was given ...
- 12:01 AM GROMACS Bug #905: Mdrun ignores nstxout, nstvout when using l-bfgs integrator during energy minimization
- I just prepared a diff that apparently corrects the bug.
The problem was in @src/mdlib/minimize.c@, around line 15...
- 04:05 PM GROMACS Bug #905: Mdrun ignores nstxout, nstvout when using l-bfgs integrator during energy minimization
- Three @.tpr@ files with @integrator = l=bfgs@ and @nstxout = 0, 1, 100@ and they all generate a 25MB @.trr@ file cont...
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