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Ionic Liquids Group

Ionic Liquids Group

Laboratoire de Chimie

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Category: Downloads

Force field parameters and tools to setup systems for simulation are available in our GitHub

Posted on 29/04/202126/06/2021

CL&Pol Polarizable force field

Download our polarizable force field for ionic liquids and deep eutectic solvents based on Drude induced dipoles.

github.com/paduagroup/clandpol

Posted on 06/12/201326/06/2021

fftool

Our tool to build force field files and initial configurations for molecular dynamics (for LAMMPS, Gromacs, OpenMM).

github.com/paduagroup/fftool

Posted on 16/11/201326/06/2021

compute fep for LAMMPS

Package to perform free energy calculations with LAMMPS. Includes core-softed versions of Lennard-Jones and Coulomb potentials, a technique to avoid singularities in many free-energy calculation routes. This has been integrated in the LAMMPS code.

https://github.com/agiliopadua/compute_fep

Posted on 07/08/201326/06/2021

CL&P Force Field for Ionic Liquids

Download the CL&P all-atom force field for molecular simulation of ionic liquids.

github.com/paduagroup/clandp

Recent Posts

  • Guillaume Simon’s Thesis!
  • Luke’s and Federica’s farewell March 2022
  • The ESRF campaign!
  • Adriaan presenting at GDR Solvate
  • Katya defended her PhD

Recent Comments

  • apadua on fftool
  • Harshit Sai Balantrapu on fftool
  • Dezhao Huang on compute fep for LAMMPS
  • Tanvir Ahmed on fftool
  • apadua on fftool

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