rowleygroup Goto Github PK
Name: Rowley Group
Type: Organization
Bio: Rowley Computational Chemistry Group
Twitter: RowleyGroup
Location: Canada
Blog: www.rowleygroup.net
Rowley Group's Projects
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.
charmm-turbomole-examples
Example input files for CHARMM-TURBOMOLE QM/MM MD simulations.
computecanadasubmit
covalent-classifier
cysteinepka
dielectriccalculator
A program to calculate the dielectric constant of a homogeneous liquid from a NAMD DCD/PSF file
fluxionalize
An open source conformational search method.
liquefy
A VMD plugin to build molecular liquids
lj-parspace
Lennard-Jones parameters space
mlxdm
nnp-mm
Scripts to interface TorchANI NNP with NAMD
postg-parser
A python parser for the XDM calculation code, postg
pyqueue
A python library for generating PBS scripts and submitting them to queue
torsionbenchmark
Structures, parameters, and topology files for benchmarking force fields for torsional barriers
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