free-energies

There are 0 repository under free-energies topic.

• choderalab / pymbar

  Python implementation of the multistate Bennett acceptance ratio (MBAR)

  pymbarfree-energiespythonthermodynamic-statesequilibriummolecular-dynamics-simulationssingle-molecule-pullingmbarmultistate-bennett-acceptance-ratiobennett-acceptance-ratioextended-bridge-samplingresearch
  Language:Python 222

• MobleyLab / FreeSolv

  Experimental and calculated small molecule hydration free energies

  free-energieshydrationsolvationexperimental-datacalculated-valuespythonexperimental-valuesdatabase
  Language:Python 94

• protocaller / ProtoCaller

  Full automation of relative protein-ligand binding free energy calculations in GROMACS

  free-energiesgromacsligand-bindingmolecular-dynamics-simulationpythonhigh-throughput
  Language:Python 44

• MobleyLab / GuthrieSolv

  Experimental small molecule hydration free energy dataset

  free-energieshydrationsolvationexperimental-datawaterexperimental-valuesdatabase
  Language:Python 30

• bio-phys / PyDHAMed

  Dynamic Histogram Analysis To Determine Free Energies and Rates from Biased Simulations

  md-simulationssciencepythonfree-energyfree-energieskineticskinetic-modelingmolecular-dynamics
  Language:Jupyter Notebook 19

• jjgoings / wham

  Binless weighted histogram analysis method (WHAM) aka multi-state Bennet acceptance ratio (MBAR) with the ability to combine umbrella sampling simulations with different restraints and project onto reaction coordinates other than ones sampled at

  reaction-coordinateweighted-histogram-analysisfree-energiespmfmbarmoleculardynamicsstatistics
  Language:Python 6

• Vinyasi / circuitjs1-falstad-vinyasi

  Resistors can now be negative ohms and reciprocal (Mho's Law): Current equals Resistance divided by Voltage. Expanded coupling coefficient on transformers. Added scientific notation spanning 10e48. BTW, William Lyne says that the electromagnetic force is 10e40 times greater than the gravitational force in his book: Occult Ether Physics.

  energyoverunityetheraetherevcircuit-simulatorcircuit-simulationcircuitcircuitjs1-falstad-vinyasielectronic-simulatorelectronic-simulationcircuitjs1falstadev-grayfree-energiesjohn-bediniwilliam-lyneeric-dollardnikola-teslat-henry-moray
  Language:Java 6

• jeff231li / ion_solvation_openmm

  Ion solvation free energy with spherical boundary conditions

  hydrationsolvationfree-energies
  Language:Python 4