Explore @RowleyGroup Open Source projects

Rowley Group (@RowleyGroup)

RowleyGroup

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NNP-MM

Scripts to interface TorchANI NNP with NAMD

MLXDM

charmm-turbomole-examples

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

ACFCalculator

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

charmm-conformation

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

pyqueue

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

fluxionalize

An open source conformational search method.

covalent-classifier

torsionbenchmark

Structures, parameters, and topology files for benchmarking force fields for torsional barriers

Rich Text Format

Liquefy

A VMD plugin to build molecular liquids

DielectricCalculator

A program to calculate the dielectric constant of a homogeneous liquid from a NAMD DCD/PSF file

CysteinePKA