The University of Texas at Dallas
A program to perform QM/MM calculations using advanced FF including AMOEBA (and soon GEM) interfacing several QM codes (PSI4, G09, NWChem) with TINKER(-HP), LAMMPS and (soon) AMBER (see Refs. 57 and 83 in Publications)
To obtain a copy please go to: https://github.com/CisnerosResearch/LICHEM
If you download LICHEM please send us an email to let us know.
A program to perform classical MD calculations using GEM, GEM*, and AMOEBA (see Refs. 43 and 100 in Publications)
gem.pmemd is distributed with the AmberTools 21 suite. To obtain a copy please go to: http://ambermd.org
The Cisneros group is part of the team developing Tinker-HP, a massively parallel software for new generation polarizable molecular dynamics.
To obtain a copy please go to: https://github.com/TinkerTools/Tinker-HP
This program calculates fitted densities and distributed multipoles from Gaussian Electrostatic Model (GEM) Hermite functions (see Ref. 32 in Publications)
To obtain a copy please go to: https://github.com/CisnerosResearch/GEM_fit
This program calculates optimized Van der Waals parameters from QM intermolecular interactions and experimental data (see Ref. 39 in Publications)
To obtain a copy of the source please contact Prof. Cisneros
(Hypothesis Driven-SNP-Search) This program will produce a list of SNPs for a particular protein or protein family given a set of genome wide association studies (GWAS) (see Ref. 40 in Publications)
To obtain a copy of the source please contact Prof. Cisneros