molmdl

molmdl's Stars

• schrodinger/pymol-open-source

  Open-source foundation of the user-sponsored PyMOL molecular visualization system.

  Language:C1.2k38322284

• veusz/veusz

  Veusz scientific plotting application

  Language:Python78336643113

• baker-laboratory/RoseTTAFold-All-Atom

  Language:Python65211126118

• grimme-lab/xtb

  Semiempirical Extended Tight-Binding Program Package

  Language:Fortran59433510148

• plumed/plumed2

  Development version of plumed 2

  Language:C++36433612289

• igashov/DiffLinker

  DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design

  Language:Python30461344

• ViennaRNA/ViennaRNA

  The ViennaRNA Package

  Language:C3031922678

• Valdes-Tresanco-MS/gmx_MMPBSA

  gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.

  Language:Python229947467

• Colvars/colvars

  Collective variables library for molecular simulation and analysis programs

  Language:C++2121936257

• PDB-REDO/dssp

  Application to assign secondary structure to proteins

  Language:C++16858419

• luancarvalhomartins/PyAutoFEP

  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods

  Language:Python166613076

• openmopac/mopac

  Molecular Orbital PACkage

  Language:Fortran12458232

• MobleyLab/FreeSolv

  Experimental and calculated small molecule hydration free energies

  Language:Python107263453

• Jerkwin/gmxtools

  tools for GROMACS

  Language:HTML9821044

• SSAGESproject/SSAGES

  Software Suite for Advanced General Ensemble Simulations

  Language:C++86164529

• cgohlke/pymol-open-source-wheels

  Pymol-open-source wheels for Python on Windows

  Language:Python80408

• ricalmang/mechaSVG

  Python application for creating energy profile diagrams as '.svg' files. Extra analysis for catalytic cycle diagrams.

  Language:Python700424

• vitroid/GenIce

  A swiss army knife to generate proton-disordered ice structures.

  Language:Python6281521

• Isra3l/ligpargen

  Language:Python5942923

• Iourarum/GOPY

  Language:Python241118

• satoken/centroid-rna-package

  Centroid RNA package

  Language:C++19476

• toshikiochiai/NPVAE

  Language:Python17223

• Lemkul-Lab/gmx_tutorials_jpcb

  Input files for GROMACS tutorials written for the Journal of Physical Chemistry B

  Language:Raku15013

• Hsuchein/AutoFEP_For_GMX

  Language:Python13101

• leelasd/OPLS-AAM_for_Gromacs

  Gromacs Implementation of OPLS-AAM Force field

  Language:Python13235

• mnmelo/molmaker

  A tool to create molecule structures from topology information (GROMACS-only)

  Language:Python10222

• durrantlab/blendmol

  BlendMol is a Blender plugin that can easily import VMD 'Visualization State' files. BlendMol empowers scientific researchers and artists by marrying molecular visualization and industry-standard rendering techniques. The plugin works seamlessly with a popular analysis program (VMD).

  Language:Python8111

• samuelflores/MMB

  MMB (MacroMolecule Builder)

  Language:C++75

• TUNNELING-GROUP/aqua-duct

  Language:Python4240

• bussilab/m6a-charge-fitting

  Language:Jupyter Notebook2200