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Modifications:
- Adapted for membrane protein GPCR simulations
- Added Hydrogen Mass Repartitioning (HMR) support to enable 4 fs integration timestep
- Added semi-isotropic barostat conditions for membrane systems (monte carlo membrane barostat)
-Ability to initialize simulations from an OpenMM state XML file
(e.g., previously equilibrated systems or systems prepared with OpenMM)
Added immediate real-time flushing for gamd.log output after each write, allowing the log file to update continuously to improve monitoring during long GaMD simulations.
reporting of additional simulation data such as potential energy, total energy, temperature, and simulation speed (ns/day) at user-specified intervals
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An adapted version for membrane protein (eg. GPRC) simulations
Modifications:
- Added Hydrogen Mass Repartitioning (HMR) support to enable 4 fs integration timestep
- Added semi-isotropic barostat conditions for membrane systems (monte carlo membrane barostat)
-Ability to initialize simulations from an OpenMM state XML file (e.g., previously equilibrated systems or systems prepared with OpenMM)