PIMD - Githubissues

dreid1991 / md_engine

GPU-implenemted MD engine with flexible python wrapper

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Closed xmwebb closed 7 years ago

xmwebb commented 7 years ago

*cleaned up aspects of GridGPU for PIMD implementation

modified pair evaluators to work with ring polymer IDs
added Velocity Verlet PIMD integrator
modified FixChargeEwald to work with ring polmyer IDs/centroids All changes tested for number of beads, P = 1