Tags: Dreiding

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  1. Total energy in Dreiding

    Closed | Responses: 1

    I have tested a simple example using Polymer Modeler.

    I found that in the lammps input generated by this module, the minimization parts are divided into 3 steps.

    The epsilon...


  2. LAMMPS Data-File Generator

    01 Aug 2017 | | Contributor(s):: Carlos Miguel Patiño, Lorena Alzate-Vargas, Chunyu Li, Benjamin P Haley, Alejandro Strachan

    This tool generates all necessary input files for LAMMPS simulations of molecular systems starting with an atomistic structure.

  3. LAMMPS structure generator

    01 Nov 2016 | | Contributor(s):: Benjamin P Haley

    Convert a molecular structure file to a LAMMPS data file with force field parameters