jamesmccarty
I am an academic scientist working in computational chemistry and molecular dynamics, for which I develop enhanced-sampling and coarse-graining methods.
Bellingham, WA
Pinned Repositories
AIMD-water
amber2gromacs
Files for converting between Amber and GROMACS
capterm
PyMOL script to add NMe and Ace residues to the terminal ends of a peptide chain to cap the ends
CGPolyElectrolyte
GROMACS_parameter_files
some example GROMACS .mdp files for setting up and performing moleculecular dynamics in GROMACS
LiquidArgon
Gromacs parameters for simulation of Liquid Argon
Ornstein-Zernike
QMMM-protein
umbrella-sampling
files for umbrella sampling tutorial
Voorn-Overbeek
Construct phase diagram for polyelectrolyte mixtures using Voorn-Overbeek theory
jamesmccarty's Repositories
jamesmccarty/capterm
PyMOL script to add NMe and Ace residues to the terminal ends of a peptide chain to cap the ends
jamesmccarty/CGPolyElectrolyte
jamesmccarty/GROMACS_parameter_files
some example GROMACS .mdp files for setting up and performing moleculecular dynamics in GROMACS
jamesmccarty/Ornstein-Zernike
jamesmccarty/Voorn-Overbeek
Construct phase diagram for polyelectrolyte mixtures using Voorn-Overbeek theory
jamesmccarty/amber2gromacs
Files for converting between Amber and GROMACS
jamesmccarty/LiquidArgon
Gromacs parameters for simulation of Liquid Argon
jamesmccarty/QMMM-protein
jamesmccarty/umbrella-sampling
files for umbrella sampling tutorial
jamesmccarty/AIMD-water
jamesmccarty/Alanine-Dipeptide-vacuum
jamesmccarty/Alanine-Dipeptide-water
jamesmccarty/Chem161
Activities for Chem 161
jamesmccarty/ComputationalBiochem
jamesmccarty/CV
My academic CV
jamesmccarty/gradingtools
jamesmccarty/koyama
jamesmccarty/LogisticMap
jamesmccarty/modevectors
jamesmccarty/MolecularDocking
jamesmccarty/Polymer-Analysis-Codes
jamesmccarty/PolymerAnalysisCodes2.0
Polymer Analysis codes in C++
jamesmccarty/Protein-Ligand-Complex
tutoral files for performing MD simulations of protein-ligand complex
jamesmccarty/ProteinL
jamesmccarty/REMD_scripts
scripts for setting up REMD simulation
jamesmccarty/research-wiki
jamesmccarty/reweighting