packmol

Tool to build force field input files for molecular simulation

Create atomistic structures with ASE, rdkit and packmol

Playmol is a(nother) software for building molecular models

A SEAMM plug-in for building periodic boxes of fluid using Packmol

The Simple Python Computational Chemistry Interface (SPyCCI) provides a simple interface to run calculation and analysis using a wide range of computational chemistry softwares.

Contains input files and workflows underlying J. L. Hörmann, C. (刘宸旭) Liu, Y. (孟永钢) Meng, and L. Pastewka, “Molecular simulations of sliding on SDS surfactant films,” The Journal of Chemical Physics, vol. 158, no. 24, p. 244703, Jun. 2023, doi: 10.1063/5.0153397. as well as an installable Python package jlhpy.

Scripts related to the pMMO hexameric array project

M.Tech Project QMEL LAB IIT Kharagpur

Polymer Auto-Assembly Framework: build polymer chains, amorphous cells, blends and layered systems; type them with Moltemplate or DL_FIELD; export LAMMPS/GROMACS inputs (PyQt5 GUI + CLI)