Alternatives and similar repositories for torchmd-exp

Users that are interested in torchmd-exp are comparing it to the libraries listed below

• luigibonati / deep-learning-slow-modes
  Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"
  ☆21Updated last year
• rinikerlab / EquivariantMultipoleGNN
  Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.
  ☆30Updated 3 years ago
• andrrizzi / tfep-revisited-2021
  Source code and input files associated to the paper "Targeted free energy perturbation revisited: Accurate free energies from mapped refe…
  ☆13Updated 4 years ago
• jhenin / Methods-for-enhanced-sampling-and-free-energy-calculations
  Enhanced sampling methods for molecular dynamics simulations
  ☆41Updated 2 years ago
• jthorton / de-forcefields
  Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules
  ☆24Updated 2 months ago
• SimonBoothroyd / absolv
  Absolute solvation free energy calculations with OpenFF and OpenMM
  ☆25Updated 11 months ago
• choderalab / espaloma-charge
  Standalone charge assignment from Espaloma framework.
  ☆43Updated last month
• RokasEl / simgen
  Zero Shot Molecular Generation via Similarity Kernels
  ☆28Updated 2 months ago
• noegroup / reform
  A simple implementation of replica exchange MD simulations for OpenMM.
  ☆24Updated 4 years ago
• wwang2 / CoarseGrainingVAE
  Geometric super-resolution for molecular geometries
  ☆42Updated 3 years ago
• lab-cosmo / flashmd
  A universal ML model to predict molecular dynamics trajectories with long time steps
  ☆23Updated 2 weeks ago
• OMaraLab / polyconstruct
  A Python library for constructing polymer topologies and coordinates
  ☆16Updated last month
• FeNNol-tools / FeNNol
  Force-field-enhanced Neural Networks optimized library
  ☆61Updated last month
• zrqiao / torch-gauge
  A light-weight PyTorch extension for equivariant deep learning
  ☆17Updated 8 months ago
• isayevlab / aimnetcentral
  ☆43Updated last month
• ghutchis / conformer-benchmark
  Data and scripts for comprehensive benchmark of conformer relative energies
  ☆25Updated 5 years ago
• torchmd / torchmd-cg
  Example to fit parameters and run CG simulations using TorchMD and Schnet
  ☆47Updated 3 years ago
• hsidky / srv
  ☆14Updated 5 years ago
• OpenFreeEnergy / alchemiscale
  a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home
  ☆32Updated this week
• Ferg-Lab / DiAMoNDBack
  DiAMoNDBack: Diffusion-denoising Autoregressive Model for Non-Deterministic Backmapping of Cα Protein Traces
  ☆19Updated 6 months 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.
  ☆22Updated 6 years ago
• openforcefield / openff-sage
  Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.
  ☆21Updated 4 months ago
• Inniag / openmm-scripts-amoeba
  OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field
  ☆27Updated 5 years ago
• gpantel / MD_methods-and-analysis
  Repository for MD methods and analysis from submitted or published work
  ☆19Updated 2 years ago
• OpenFreeEnergy / cinnabar
  Package for consistent reporting of relative free energy results
  ☆40Updated this week
• wiederm / endstate_correction
  Endstate corrections from MM to QML potential
  ☆14Updated last year
• graeter-group / grappa
  A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM
  ☆55Updated this week
• craabreu / ufedmm
  Unified Free Energy Dynamics (UFED) simulations with OpenMM
  ☆35Updated 2 months ago
• rinikerlab / DASH-tree
  Partial Charge assignment for Molecular Dynamics
  ☆23Updated 3 weeks ago
• openforcefield / openff-nagl
  OpenFF NAGL
  ☆19Updated this week