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Gerrit Groenhof

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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: ...

12/06/2014

05:09 PM GROMACS Feature #1653: Decide how to represent multiple lambda states in the .top file and how to parse them

> Other people want to post what they are thinking about?
The suggestion of Michael could work for our constant ...

08/04/2014

07:45 AM GROMACS Feature #1332 (In Progress): Supporting multiple end states instead of just A and B
07:44 AM GROMACS Feature #1332 (Closed): Supporting multiple end states instead of just A and B
> Can we brainstorm other applications that people would use multiple end states for for to help understand what con...

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