Cisneros Research Group

University of North Texas

Available Software

LICHEM:

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.

gem.pmemd:

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

Tinker-HP:

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

GEM_Fit:

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

VDW_Opt:

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

HyDn-SNP-S (pronounced hidden-SNPs):

(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


Prof. G. Andrés Cisneros
Department of Chemistry
University of North Texas
1508 W. Mulberry St.
Denton, TX 76201
Email: andres@unt.edu