Alternatives and similar repositories for chemshell-QMMM-protein-setup:

Users that are interested in chemshell-QMMM-protein-setup are comparing it to the libraries listed below

• mobiochem / MoBioTools
  A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…
  ☆28Updated 11 months ago
• dspoel / remd-temperature-generator
  Temperature generator for Replica Exchange MD simulations
  ☆27Updated 2 years ago
• ykhdrew / qMSM_tutorial
  A Tutorial for quasi Markov State Model(qMSM) developed by Huang Group, Dept of Chemistry at UW-Madison
  ☆14Updated last year
• choderalab / pymbar-examples
  Examples of applications of pymbar to various problems in simulation and experiment
  ☆18Updated 10 years ago
• bioexcel / cp2K_qmmm_tutorials_for_biological_simulations
  Several QM/MM tutorials for biological simulations adapted to CP2K. Tutorials adapted from AMBER, GMX, NAMD and CPMD softwares.
  ☆21Updated 5 years ago
• NNairIITK / Enhanced_Sampling_Methods_Tutorials
  Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..
  ☆43Updated 3 years ago
• leelasd / OPLS-AAM_for_Gromacs
  Gromacs Implementation of OPLS-AAM Force field
  ☆13Updated 6 years ago
• JingHuangLab / openmm_deepmd_plugin
  ☆19Updated 4 months ago
• callumjd / AMBER-Umbrella_COM_restraint_tutorial
  Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane
  ☆30Updated last year
• emleddin / research-scripts
  Different run and analysis scripts as described in the research guides.
  ☆12Updated 2 years ago
• harmsm / md-analysis-tools
  scripts for analyzing molecular dynamics trajectories using VMD
  ☆38Updated 9 years ago
• Inniag / openmm-scripts-amoeba
  OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field
  ☆24Updated 4 years ago
• BartBruininks / mdvwhole
  Density based object completion over PBC.
  ☆25Updated last month
• openmm / openmm_workshops
  ☆33Updated 4 months ago
• arwalkerlab / AutoParams
  ☆26Updated last year
• UCL-CCS / TIES_MD
  Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.
  ☆32Updated last year
• qusers / Q6
  Q6 Repository -- EVB, FEP and LIE simulator.
  ☆31Updated last year
• OpenBioSim / biosimspace_tutorials
  A tutorials suite for BioSimSpace.
  ☆20Updated last month
• jhenin / Methods-for-enhanced-sampling-and-free-energy-calculations
  Enhanced sampling methods for molecular dynamics simulations
  ☆36Updated 2 years ago
• cbc-univie / transformato
  Set up relative free energy calculations using a common scaffold
  ☆21Updated 4 months ago
• maxscheurer / pycontact
  Analysis of non-covalent interactions in MD trajectories
  ☆51Updated 2 weeks ago
• leeping / OpenMM-MD
  Lee-Ping's general purpose script for running OpenMM molecular dynamics simulations
  ☆26Updated 8 months ago
• dkoes / md-scripts
  A collections of scripts for working molecular dynamics simulations
  ☆41Updated 7 months ago
• pfizer-opensource / TorsionNet
  A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM
  ☆34Updated last year
• Gallicchio-Lab / openmm-atmmetaforce-plugin
  An OpenMM plugin that implements the Alchemical Transfer Potential
  ☆37Updated last year
• rinikerlab / reeds
  This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration fr…
  ☆30Updated 11 months ago
• IAlibay / MDRestraintsGenerator
  Python code for generating Boresch restraints from MD simulations
  ☆18Updated 2 years ago
• drazen-petrov / SMArt
  ☆26Updated last month
• drroe / AmberMdPrep
  Wrapper script for preparing explicitly solvated systems for molecular dynamics simulations with Amber.
  ☆16Updated 6 months ago
• lilyminium / psiresp
  RESP with inter- and intra-molecular constraints in Psi4.
  ☆29Updated last year