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    15 repositories

    • MLXDM

      Public
      Python
      •
      MIT License
      •2•9•0•0•Updated Mar 12, 2025Mar 12, 2025

    • covalent-classifier

      Public
      C++
      •
      MIT License
      •0•3•0•0•Updated Aug 6, 2024Aug 6, 2024

    • NNP-MM

      Public
      Scripts to interface TorchANI NNP with NAMD
      Python
      •6•32•1•0•Updated Aug 1, 2023Aug 1, 2023

    • torsionbenchmark

      Public
      Structures, parameters, and topology files for benchmarking force fields for torsional barriers
      Rich Text Format
      •0•2•2•0•Updated Sep 9, 2022Sep 9, 2022

    • pyqueue

      Public
      A python library for generating PBS scripts and submitting them to queue
      queuetorquepbs
      queuetorquepbspbs-scriptpbs-generator
      Python
      •
      GNU General Public License v3.0
      •1•4•0•5•Updated Jul 15, 2022Jul 15, 2022

    • ACFCalculator

      Public
      This code is used to calculate autocorrelations functions of time series calculated using molecular simulation codes like NAMD.
      C++
      •2•9•1•0•Updated Oct 2, 2017Oct 2, 2017

    • Liquefy

      Public
      A VMD plugin to build molecular liquids
      Tcl
      •
      GNU General Public License v2.0
      •2•2•0•0•Updated Jul 19, 2017Jul 19, 2017

    • postg-parser

      Public
      A python parser for the XDM calculation code, postg
      Python
      •
      GNU General Public License v3.0
      •0•0•0•0•Updated Jun 19, 2017Jun 19, 2017

    • lj-parspace

      Public
      Lennard-Jones parameters space
      chemistrycomputational-science
      chemistrycomputational-science
      Python
      •
      Other
      •0•0•0•0•Updated Mar 1, 2017Mar 1, 2017

    • charmm-turbomole-examples

      Public
      Example input files for CHARMM-TURBOMOLE QM/MM MD simulations.
      Python
      •3•5•0•0•Updated Feb 24, 2017Feb 24, 2017

    • CysteinePKA

      Public
      Python
      •1•1•0•0•Updated Aug 20, 2016Aug 20, 2016

    • ComputeCanadaSubmit

      Public
      0•0•0•0•Updated Jun 14, 2016Jun 14, 2016

    • fluxionalize

      Public
      An open source conformational search method.
      Python
      •5•3•0•0•Updated May 14, 2016May 14, 2016

    • DielectricCalculator

      Public
      A program to calculate the dielectric constant of a homogeneous liquid from a NAMD DCD/PSF file
      C
      •0•2•0•0•Updated Mar 15, 2016Mar 15, 2016

    • charmm-conformation

      Public
      A set of scripts to perform a conformation search using replica-exchange MD features of the CHARMM molecular modeling code.
      Shell
      •3•6•0•0•Updated Aug 9, 2014Aug 9, 2014
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