Zeke A. Piskulich's Projects
Calculates block averages of a data file.
A python program for
Chem852 Programming Assignments
This is a code for calculating contacts within a certain range of distances from simulations in GROMACS.
This is a code to calculate activation energies and activation volume using the methods described in Piskulich, Mesele and Thompson, "Removing the Barrier to the Calculation of Activation Energies: Diffusion and Reorientation in Liquid Water", J. Chem. Phys., 2017
Cell-list decomposition approach to calculating the electric field for computational spectroscopy.
This is a code for generating empirical maps from molecular dynamics simulations (and electronic structure calculations).
A series of codes for calculating the activation energy of diffusion of a molecule.
A fortran module for calculating distances between coordinates (within a cutoff)
A small collection of python codes for analyzing gaussian calculations. Use at your own risk.
A python wrapper for setting up, running, and analyzing gREM simulations with LAMMPS.
Join the GitHub Graduation Yearbook and "walk the stage" on June 5.
This is for a github workshop
A general program for identifying and histogramming Hydrogen Bond Distributions.
A module for calculating hydrogen bonds from MD simulations
A place where I can place input examples for various programs and software to share with others.
Python script for converting Martini ITP files to moltemplate force field files.
[Work in Progress] A set of python programs to convert a gromacs ITP style (in the OPLS AA format) to a HOOMD simulation.
Public development project of the LAMMPS MD software package
Modern Fortran toolkit for analyzing GROMACS simulations
Fork of library used in reading xtc files from GROMACS simulations
This is a code that calls the MLLPA software and does ML to figure out lipid phases.
C++ Code to calculate the radial distribution function, g(r)
Uses a Monte Carlo based approach to calculate the actual volume of a molecule.
Initial Build
A repository to store a variety of codes