Feature #3424
Feature #3417: Make modular simulator feature-complete
Implement stochastic dynamics / langevin integrator in modular simulator
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
History
#1 Updated by Pascal Merz 12 months ago
- Related to Feature #2944: Roadmap for thermostats / barostats in new propagation/integration scheme added
#2 Updated by Pascal Merz 12 months ago
- Related to Feature #3428: Implement SIMD version of modular simulator propagators added