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Erik Marklund

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09/27/2019

03:13 PM GROMACS Task #1852: Remove group scheme
Just saw the release notes for 2020 beta, which led me to find this thread/issue. The description at the top of this ...

04/12/2019

02:11 PM GROMACS Bug #2900: Cofactors vanishing in editconf
Mark Abraham wrote:
> Erik Marklund wrote:
> > Mark Abraham wrote:
> > > @Erik M: Thanks - we wouldn't have found ...
11:02 AM GROMACS Bug #2900: Cofactors vanishing in editconf
Ok. Am on it now. If I approve I will anyway wait for an answer to Berk's comment before +1.
10:52 AM GROMACS Bug #2924 (New): Failing version check when reading new tpr file with older gromacs version
I was converting trajectories generated with gmx2019.1 for visualisation purposes and accidentally used gmx2016.3. To...

04/10/2019

08:36 AM GROMACS Bug #2900: Cofactors vanishing in editconf
Mark Abraham wrote:
> @Erik M: Thanks - we wouldn't have found this without your report and repro case!
Thank you...

04/07/2019

07:46 PM GROMACS Bug #2900: Cofactors vanishing in editconf
This is the editconf command (script):
#!/bin/bash
v=2019.1
source ~/bin/gmx${v}/bin/GMXRC.bash
gmx editcon...

03/21/2019

10:54 AM GROMACS Bug #2900: Cofactors vanishing in editconf
Sory if I was unclear. pdb2gmx behaves the same for both versions, requiring some unexpected and annoying workarounds...

03/20/2019

02:51 PM GROMACS Bug #2900: Cofactors vanishing in editconf
Or actually, one problem remains. That the chain labels vanish with 2019.1, but not with 2016.3.
02:47 PM GROMACS Bug #2900: Cofactors vanishing in editconf
Now it works, somehow. Not sure what is different. Feel free to close.
02:38 PM GROMACS Bug #2900 (Closed): Cofactors vanishing in editconf
I have a dimeric protein with two cofactors. After getting it through pdb2gmx (with some effort) I obtained a new pdb...

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