aikonens

J&J Innovative MedicinePhiladelphia, PA

Pinned Repositories

Bpop
A very simple Boltzmann population calculator for user supplied energy values
Language:Python00
GoodVibes
Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
Language:Python00
rspgrp_summit
A collection of submission scripts and other automation tools for use on the Summit HPC cluster by members of the Paton group
Language:Python00
paton_group_workflows
Python Code, shell scripts, templates, submission scripts and compchem specific workflows for use in the Paton Lab
Language:Python10 3 13

aikonens/Bpop
A very simple Boltzmann population calculator for user supplied energy values
Language:Python00
aikonens/GoodVibes
Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
Language:Python00
aikonens/rspgrp_summit
A collection of submission scripts and other automation tools for use on the Summit HPC cluster by members of the Paton group
Language:Python00