Alternatives and similar repositories for restraintmaker

Users that are interested in restraintmaker are comparing it to the libraries listed below

• 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…
  ☆32Updated 7 months ago
• drazen-petrov / SMArt
  ☆30Updated last month
• ksy141 / mstool
  Multiscale Simulation Tool for Backmapping
  ☆22Updated 4 months ago
• arwalkerlab / AutoParams
  ☆28Updated 2 years ago
• maxscheurer / pycontact
  Analysis of non-covalent interactions in MD trajectories
  ☆65Updated last year
• MobleyLab / SeparatedTopologies
  Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).
  ☆28Updated last year
• leeping / OpenMM-MD
  Lee-Ping's general purpose script for running OpenMM molecular dynamics simulations
  ☆32Updated last year
• dkoes / md-scripts
  A collections of scripts for working molecular dynamics simulations
  ☆45Updated 5 months ago
• OpenBioSim / biosimspace_tutorials
  A tutorials suite for BioSimSpace.
  ☆33Updated 2 months ago
• pablo-arantes / ParametrizANI
  Free Parametrization for Small Molecules
  ☆50Updated 3 months ago
• IAlibay / MDRestraintsGenerator
  Python code for generating Boresch restraints from MD simulations
  ☆22Updated 3 months ago
• pfizer-opensource / TorsionNet
  A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM
  ☆39Updated 2 years ago
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆56Updated 3 years ago
• MikkelDA / COBY
  COBY (Coarse Grained System Builder) can be used to create coarse-grained systems in Martini 3
  ☆42Updated last month
• michellab / BioSimSpaceTutorials
  ☆25Updated 2 years ago
• Gallicchio-Lab / openmm-atmmetaforce-plugin
  An OpenMM plugin that implements the Alchemical Transfer Potential
  ☆39Updated 2 years ago
• UCL-CCS / TIES_MD
  Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.
  ☆34Updated 2 years ago
• JecaTosovic / WaterNetworkAnalysis
  Set of tools for input preparation for conserved water search from MD trajectories (gromacs, amber) and their analysis
  ☆18Updated 3 months ago
• MobleyLab / alchemical-setup
  ☆16Updated 9 years 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
  ☆39Updated 2 years ago
• bigginlab / ABFE_workflow
  This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.
  ☆60Updated last month
• JecaTosovic / ConservedWaterSearch
  Python module for identification of conserved water molecules from molecular dynamics trajectories.
  ☆14Updated last month
• choderalab / pymbar-examples
  Examples of applications of pymbar to various problems in simulation and experiment
  ☆23Updated 11 years ago
• openmm / openmm_workshops
  ☆41Updated last year
• ParImmune / SINAPs
  ☆18Updated 4 years ago
• otayfuroglu / deepQM
  ☆28Updated 8 months ago
• choderalab / kinase-metadynamics
  To run metadynamics simulations using openMM (based on Peter Eastman's script)
  ☆13Updated 6 years ago
• forlilab / waterkit
  Tool to predict water molecules placement and energy in ligand binding sites
  ☆35Updated 4 months ago
• MDAnalysis / MDAnalysisWorkshop-Intro0.5Day
  Materials for 0.5-day MDAnalysis workshops
  ☆13Updated 5 months ago
• openforcefield / ccpbiosim-2023
  Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week
  ☆31Updated 2 years ago