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Elton Carvalho

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11/15/2016

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 ...

11/26/2015

02:15 PM GROMACS Bug #1865 (Resolved): Figure for gmx rdf is rotated in the PDF manual
Applied in changeset commit:860a5922326ff56394d6c87d065388881dda57c4.

11/25/2015

11:37 PM GROMACS Revision 860a5922: Rotate Figure 8.2 in manual.
Fixes #1865
Change-Id: I4bd006fa691481179d4eec4299d9cc5d18db6e3f
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

04/05/2013

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...

11/06/2012

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)

10/17/2012

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...

07/03/2012

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 ...

06/27/2012

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...

06/14/2012

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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