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- 02:50 PM GROMACS Bug #3448: GMX 2020.1 - Multidir simulations can stop at different times when killed by job manager
- Yes, my fix should have fix this for communicating code.
As PLUMED does not use an API with GROMACS, mdrun can't kno...
- 04:20 PM GROMACS Bug #3440: Multi-nodes run exits with error with openmpi/4.0.0
- Which MPI version was GROMACS built with (I think this is written in the log file)? You can't freely mix MPI versions...
- 12:41 PM GROMACS Revision 655ab507: Rename class Grid to BiasGrid in AWH module
- Since we do not use namespaces in modules, classes should not
use generic names, also not inside modules as that can ...
- 11:32 PM GROMACS Bug #3403: solvation free energy with couple-intramol set to no
- What do you mean with adding long-range interactions for those pairs?
Note that table-extension does nothing in re...
- 10:14 AM GROMACS Revision 9519d4cf: Simplify finish_update()
- Now that coordinates are no longer shifted using the graph
in do_force() and not shifted back in finish_update(),
- 09:50 AM GROMACS Revision 9dce7177: Remove at_start from t_graph
- The start atom for shifting was always 0, so no longer needed.
Also improved the naming of several variables.
- 11:15 PM GROMACS Bug #3441 (Resolved): Ewald surface-epsilon is incorrect
- Applied in changeset commit:2548c9e0ce93d295e10d953f10763f7700ea7d17.
- 11:05 PM GROMACS Revision ecf42f0e: Remove use of graph in do_force()
- Removed all unused code paths using t_graph.
TODO: Remove the double coordinate copy in the update code.
- 11:04 PM GROMACS Revision 2548c9e0: Use WholeMoleculeTransform for orires and epsilon-surface
- Remove direct use of the graph from the orientation restraint
and Ewald epsilon-surface term code by passing in whole...
- 11:04 PM GROMACS Revision a7dc278e: Add WholeMoleculeTransform class
- This class manages a coordinate buffer with molecules not split
over periodic boundary conditions for use in force ca...
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