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- 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.
- 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...
- 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...
- 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
- 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 ...
- 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...
- 08:29 AM GROMACS Bug #1940: QMMM not functional -> manual misleading
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
For ORCA related issues, please contact Christoph Riplinger, who wrote the interface and is also a ORCA develo...
- 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.
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