Alternatives and similar repositories for compute_fep:

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

• orlandoacevedo / IL
  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
  ☆56Updated 5 months ago
• fgrunewald / Martini_PolyPly
  Tool for generating MARTINI Polymer itps and structures
  ☆15Updated 4 years ago
• hernanchavezthielemann / GRO2LAM
  Gromacs to Lammps simulation converter
  ☆72Updated last year
• paduagroup / clandp
  Force field for ionic liquids
  ☆59Updated 5 months ago
• Iourarum / GOPY
  ☆26Updated 2 years ago
• simongravelle / gromacs-input-files
  GROMACS input files
  ☆17Updated last year
• jag1g13 / pdb2lmp
  Convert PDB files to LAMMPS data and force field files.
  ☆18Updated 7 years ago
• zhenxingwang / lammps-conp
  Constant potential method in LAMMPS
  ☆48Updated last year
• Isra3l / ligpargen
  ☆61Updated last month
• by-student-2017 / lammps_education_reaxff_win
  ☆34Updated last month
• giorginolab / vmd_density_profile
  Computing 1-D atomic densities in macromolecular simulations: The density profile tool for VMD.
  ☆36Updated last year
• luigibonati / data-driven-CVs
  Supporting material for the paper "Data driven collective variables for enhanced sampling"
  ☆15Updated 7 months ago
• SarkisovGitHub / PoreBlazer
  PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…
  ☆49Updated last year
• MarsalekGroup / aml
  A... M... L...
  ☆47Updated 2 years ago
• tobacco-mofs / tobacco_3.0
  ☆50Updated 3 years ago
• kdfong / transport-coefficients-MSD
  Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.
  ☆22Updated 3 years ago
• EfremBraun / calc-ir-spectra-from-lammps
  This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.
  ☆51Updated 6 years ago
• thomasunderwood / ClayFF
  A GROMACS implementation of the ClayFF force field
  ☆32Updated 2 years ago
• GMPavanLab / Swarm-CG
  Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-…
  ☆44Updated 5 months ago
• mme-ucl / CmuMD
  CmuMD implementation for PLUMED2
  ☆15Updated last year
• MaginnGroup / PyLAT
  ☆105Updated 2 years ago
• velocirobbie / make-graphitics
  ☆42Updated 4 years ago
• MDIL-SNU / SIMPLE-NN
  SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)
  ☆46Updated 2 years ago
• srtee / lammps-USER-CONP2
  updated constant potential plugin for LAMMPS
  ☆37Updated last year
• orlandoacevedo / DES
  Deep eutectic solvent force field parameters (OPLS-DES)
  ☆13Updated 2 years ago
• freitas-rodrigo / FreeEnergyLAMMPS
  Examples demonstrating how to reproduce the results in the paper.
  ☆49Updated 2 months ago
• winterPack / ReaxFF-Optimization
  Training code used to optimize reaxff force field (via LAMMPS)
  ☆18Updated 7 years ago
• akohlmey / topotools
  VMD plugin for manipulating topology information
  ☆34Updated last week
• grimme-lab / xtb4stda
  sTDA-xTB Hamiltonian for ground state
  ☆17Updated 2 years ago
• dadaoqiuzhi / RMD_Digging
  RMD_digging is aimed to provide pre-processing and post-processing tools for the reactive molecular dynamics (ReaxFF) simulations based o…
  ☆37Updated last month