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Niel Henriksen's Projects

aimtools icon aimtools

Tools for using the atoms-in-molecules approach with MD force fields in AMBER

dunk icon dunk

Compute hydration free energies with AMBER

freesolv icon freesolv

Experimental and calculated small molecule hydration free energies

hfit icon hfit

A python module to fit any type of scatter data, generate 95% confidence intervals

parmed icon parmed

Parameter/topology editor and molecular simulator

speakeasy icon speakeasy

Automates the conversion of SMIRNOFF parameters to AMBER force field files

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