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Feature #3424

Feature #3417: Make modular simulator feature-complete

Implement stochastic dynamics / langevin integrator in modular simulator

Added by Pascal Merz 3 months ago.

Status:
New
Priority:
Normal
Assignee:
Category:
mdrun
Difficulty:
uncategorized
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Description

Unlike GROMACS 2020, GROMACS 2021 should have the sd integrator available in modular simulator.

From #2944:

We are planning on implementing the framework presented be Leimkuhler et al. (https://aip.scitation.org/doi/10.1063/1.4802990, also discussed in https://pubs.acs.org/doi/abs/10.1021/jp411770f). Note that this would not just be a SINGLE Langevin integrator, but the framework to swap around orders of the different steps (velocity/position/Ornstein-Uhlenbeck process), so that a number of different algorithms could be implemented easily.

So part of this task is to understand whether we need a new integrator flag, and which scheme the current integrator = sd flag should call.


Related issues

Related to GROMACS - Feature #2944: Roadmap for thermostats / barostats in new propagation/integration schemeNew
Related to GROMACS - Feature #3428: Implement SIMD version of modular simulator propagatorsNew

History

#1 Updated by Pascal Merz 3 months ago

  • Related to Feature #2944: Roadmap for thermostats / barostats in new propagation/integration scheme added

#2 Updated by Pascal Merz 3 months ago

  • Related to Feature #3428: Implement SIMD version of modular simulator propagators added

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