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Gerrit Groenhof

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10/25/2018

01:42 PM GROMACS Task #2706: Rework classic QM/MM interface
Yes, indeed apart from qm_gaussian the codes have not been touched in a decade and I think no-one is using them.
...

08/21/2018

02:16 PM GROMACS Bug #2618 (Closed): error resetting QM/MM neighbour list in case of QMMMscheme = Onion
10:09 AM GROMACS Bug #2618 (Closed): error resetting QM/MM neighbour list in case of QMMMscheme = Onion
QMMM neigbourlists are only created if electrostatic embedding is requested (eQMMMscheme=normal). For mechanical embe...

07/10/2016

09:26 AM GROMACS Bug #1934: QMMM with ORCA: memory leaks, buffer overflows and much more
Agreed Erik. Because we're not using the ORCA interface ourselves, there is indeed little priority to maintain from o...

06/30/2016

05:36 PM GROMACS Bug #1998: membed is apparently broken
Sorry, mixed up the user-input. I should be
gmx grompp -maxwarn 1
gmx mdrun -membed << EOF
1
13
EOF
05:33 PM GROMACS Bug #1998: membed is apparently broken
Here is an example of embedding an alpha helix into a decane layer. The suppressed warning concerns the energy group ...

04/11/2016

10:07 PM GROMACS Bug #1940: QMMM not functional -> manual misleading
Hi Grzegorz,
Instead of adapting the gaussian source code with the roadmap, you will also find a script on the web...

04/07/2016

08:29 AM GROMACS Bug #1940: QMMM not functional -> manual misleading
Hi,
As of version 5 on, the old QM/MM interface is no longer supported. Although there are plans for a new API, i ...
08:28 AM GROMACS Bug #1934: QMMM with ORCA: memory leaks, buffer overflows and much more
Hi,
For ORCA related issues, please contact Christoph Riplinger, who wrote the interface and is also a ORCA develo...

03/31/2016

08:06 PM GROMACS Feature #1932: More citations for membrane protein embedding algorithms
Hi Semen,
As agreed, we have submitted a corrigendum to the JCC paper. I should get the proofs soon.
On topic: ...

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