Polymatic

Polymatic: A Simulated Polymerization Algorithm. Polymatic is a set of codes for structure generation of amorphous polymers by a simulated polymerization algorithm. The main task of Polymatic is to perform polymerization steps within a system based on a number of defined bonding criteria. It works in conjunction with a simulation package to perform energy minimization and molecular dynamics simulations during the polymerization. Currently, Polymatic is written to work with the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) with a class I or class II force field. However, the majority of the subroutines in the code do not rely on using LAMMPS or these force field definitions, such that the code could be easily extended to work with other force fields, file types, and software packages.

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References in zbMATH (referenced in 1 article )

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  1. Michael E. Fortunato, Coray M. Colina: pysimm: A python package for simulation of molecular systems (2017) not zbMATH