feat(md): add CSVR thermostat for NVT molecular dynamics#7461
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mintleaf84 wants to merge 4 commits into
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feat(md): add CSVR thermostat for NVT molecular dynamics#7461mintleaf84 wants to merge 4 commits into
mintleaf84 wants to merge 4 commits into
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Implement the Canonical Sampling through Velocity Rescaling (CSVR) thermostat as described in: G. Bussi, D. Donadio, M. Parrinello, J. Chem. Phys. 126, 014101 (2007) Features: - New thermostat option: md_thermostat = csvr - New parameter: md_csvr_tau (characteristic time scale) - Properly samples the canonical (NVT) ensemble - Simple implementation with only one parameter Implements deepmodeling#6941
- Add csvr option to md_thermostat parameter description - Add md_csvr_tau parameter documentation Implements deepmodeling#6941
Add CSVR thermostat test case to verlet_test.cpp: - Test position update correctness - Verify temperature is in reasonable range Implements deepmodeling#6941
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Linked Issue
Implements #6941
Unit Tests and/or Case Tests for my changes
source/source_md/test/verlet_test.cpp[PASSED] 1 testWhat's changed?
Implement the Canonical Sampling through Velocity Rescaling (CSVR) thermostat as described in:
G. Bussi, D. Donadio, M. Parrinello, J. Chem. Phys. 126, 014101 (2007)
Features:
md_thermostat = csvrmd_csvr_tau(characteristic time scale, default: 100.0 fs)Usage:
Changed Files
source/source_io/module_parameter/md_parameter.hmd_csvr_tauparametersource/source_io/module_parameter/read_input_item_md.cppmd_csvr_tausource/source_md/verlet.happly_csvr()function declarationsource/source_md/verlet.cppsource/source_md/test/verlet_test.cppdocs/advanced/input_files/input-main.mdAny changes of core modules? (ignore if not applicable)
No changes to core modules. The modification is only in the MD module.