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Colvars / colvars Public

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Support dynamic communication of atom buffers#789

Draft

giacomofiorin wants to merge 15 commits into

masterColvars/colvars:masterfrom

atomlist-frequencyColvars/colvars:atomlist-frequencyCopy head branch name to clipboard

Conversation Commits15 (15)Checks Files changed

Draft

Support dynamic communication of atom buffers#789
giacomofiorin wants to merge 15 commits into
masterfrom
atomlist-frequency

Commits

Commits on Apr 30, 2025

Add support to cache which atoms within/outside volumetric maps
giacomofiorin
committed
Add atomListFrequency keyword to mapTotal
giacomofiorin
committed
Allow clear_atom() to return error code
giacomofiorin
committed
Don't send forces to NAMD for atoms with zero refcount
giacomofiorin
committed
Unrequest atom from NAMD when not needed any more
giacomofiorin
committed
Add support for reupdating the atom list in the proxy
giacomofiorin
committed
Define atom_list_freq for all CVCs, let them coordinate with the proxy
giacomofiorin
committed
Use atom_list_freq to support timeStepFactor for CVCs
giacomofiorin
committed
Fix value of timeStepFactor in regtest to reflect doc
giacomofiorin
committed
Add test for RMSD with timeStepFactor (explicit atoms + dynamic atom list combo)
giacomofiorin
committed
Silence unused-variable warnings
giacomofiorin
committed
Use step number when reporting NAMD properties in log
giacomofiorin
committed
Add support for reupdating the atom list in the proxy
giacomofiorin
committed
Small fix
giacomofiorin
committed
Fix merge error
giacomofiorin
committed

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