free-energies

There are 8 repositories under free-energies topic.

  • choderalab/pymbar

    Python implementation of the multistate Bennett acceptance ratio (MBAR)

    Language:Python2422530092

  • MobleyLab/FreeSolv

    Experimental and calculated small molecule hydration free energies

    Language:Python111253453

  • protocaller/ProtoCaller

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

    Language:Python4443515

  • MobleyLab/GuthrieSolv

    Experimental small molecule hydration free energy dataset

    Language:Python30658

  • bio-phys/PyDHAMed

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

    Language:Jupyter Notebook204117

  • 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

    Language:Python7200

  • 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.

    Language:Java6103

  • jeff231li/ion_solvation_openmm

    Ion solvation free energy with spherical boundary conditions

    Language:Python5101