GROMACS development

03/23/2020

03:58 AM GROMACS Feature #3429: Implement graph for modular simulator

As graph is now unused in all do_md() thanks to Berk's work, we don't need it in modular simulator either. Cf I9fcba5...

03:57 AM GROMACS Feature #3429 (Closed): Implement graph for modular simulator

03/11/2020

05:20 PM GROMACS Task #3392: Unify box correction for modular simulator

In today's telco, Berk mentioned that he is working on making DD active also in 1-rank simulations, which would reduc...

04:09 PM GROMACS Feature #3426: Support acceleration in modular simulator

Mark has a patch on gerrit to remove constant acceleration: https://gerrit.gromacs.org/c/gromacs/+/8944

07:05 AM GROMACS Task #3437 (New): Use builders to prepare modules

The current setup of modular simulator is more complicated as necessary, as it mixes constructing the elements, satis...

06:36 AM GROMACS Feature #3417: Make modular simulator feature-complete

Additional functionality that might need to be added to the to do list:
* simulated tempering
* simulated anneali...

06:32 AM GROMACS Feature #3436 (New): Implement AWH for modular simulator

06:31 AM GROMACS Feature #3435 (New): Implement pull for modular simulator

03/10/2020

12:50 AM GROMACS Feature #3434 (New): Support box deformation in modular simulator

12:48 AM GROMACS Feature #3433 (New): Decide how to handle multisim with modular simulator

GROMACS 2020 uses the legacy code path for all multisims. This includes replica exchange, ensemble restraints, and AW...