2 results found Sort:

plumed
plumed2 plumed
269
323
lgpl-3.0
33
Development version of plumed 2
plugin plumed plumed2 c-plus-plus free-energy enhanced-sampling molecular-dynamics trajectory-analysis
Created 2013-05-08
13,837 commits to master branch, last one 4 days ago
molmod
psiflow molmod
4
73
mit
6
scalable molecular simulation
dft cp2k gpaw plumed2 pytorch coupled-cluster machine-learning enhanced-sampling quantum-chemistry transfer-learning molecular-dynamics orca-quantum-chemistry free-energy-calculations
Created 2022-11-18
707 commits to main branch, last one 4 days ago