Rowley Group

Rowley Computational Chemistry Group

Popular repositories

NNP-MM NNP-MM Public

Scripts to interface TorchANI NNP with NAMD

Python 30 6
charmm-turbomole-examples charmm-turbomole-examples Public

Example input files for CHARMM-TURBOMOLE QM/MM MD simulations.

Python 6 3
ACFCalculator ACFCalculator Public

This code is used to calculate autocorrelations functions of time series calculated using molecular simulation codes like NAMD.

C++ 5 2
pyqueue pyqueue Public

A python library for generating PBS scripts and submitting them to queue

Python 4 1
MLXDM MLXDM Public

Python 4 1
charmm-conformation charmm-conformation Public

A set of scripts to perform a conformation search using replica-exchange MD features of the CHARMM molecular modeling code.

Shell 3 2

covalent-classifier Public

PureBasic 0 0 0 0 Updated Nov 13, 2023
MLXDM Public

Python 4 MIT 1 0 0 Updated Oct 18, 2023
NNP-MM Public
Scripts to interface TorchANI NNP with NAMD

Python 30 6 1 0 Updated Aug 1, 2023
torsionbenchmark Public
Structures, parameters, and topology files for benchmarking force fields for torsional barriers

Rich Text Format 2 0 2 0 Updated Sep 9, 2022
pyqueue Public
A python library for generating PBS scripts and submitting them to queue

Python 4 GPL-3.0 1 0 5 Updated Jul 15, 2022
ACFCalculator Public
This code is used to calculate autocorrelations functions of time series calculated using molecular simulation codes like NAMD.

C++ 5 2 1 0 Updated Oct 2, 2017
Liquefy Public
A VMD plugin to build molecular liquids

Tcl 2 GPL-2.0 2 0 0 Updated Jul 19, 2017
postg-parser Public
A python parser for the XDM calculation code, postg

Python 0 GPL-3.0 0 0 0 Updated Jun 19, 2017
lj-parspace Public
Lennard-Jones parameters space

Python 0 0 0 0 Updated Mar 1, 2017
charmm-turbomole-examples Public
Example input files for CHARMM-TURBOMOLE QM/MM MD simulations.

Python 6 3 0 0 Updated Feb 24, 2017

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