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openforcefield / openforcefield

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The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io

molecular-dynamics openmm amber force-fields molecular-mechanics forcefield chemical-environment-perception smirnoff-force-field nsf-grant-che-1738979 forcefield-parameterization open-force-field-consortium
  • Updated Aug 7, 2020
  • Jupyter Notebook

HECBioSim / Longbow

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Longbow is a tool for automating simulations on a remote HPC machine. Longbow is designed to mimic the normal way an application is run locally but allows simulations to be sent to powerful machines.

automation bioinformatics job-scheduler molecular-dynamics slurm sge torque scientific-computing high-performance-computing supercomputer lammps charmm pbs-pro job-queue lsf-jobs namd gromacs job-submission biosimulation amber
  • Updated Jan 13, 2020
  • Python

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