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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.
LAMMPS Data-File Generator
24 Oct 2017 | Tools | 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.
LAMMPS structure generator
07 Nov 2016 | Tools | Contributor(s): Benjamin P Haley
Convert a molecular structure file to a LAMMPS data file with force field parameters