Catalog · 22 implementations
Collective variables.
Every CV runs as an NVRTC-compiled GPU kernel. Each one returns a scalar (or vector for Path) and contributes its analytic gradient back into OpenMM's force buffer via the chain rule.
Every CV runs as an NVRTC-compiled GPU kernel. Each one returns a scalar (or vector for Path) and contributes its analytic gradient back into OpenMM's force buffer via the chain rule.