MoSDeF-GOMC: Python Software for the Creation of Scientific Workflows for the Monte Carlo Simulation Engine GOMC-Reference-Cited by-同舟云学术

MoSDeF-GOMC: Python Software for the Creation of Scientific Workflows for the Monte Carlo Simulation Engine GOMC

Published:2023-02-15 Issue:4 Volume:63 Page:1218-1228
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Crawford Brad¹^ORCID,Timalsina Umesh²,Quach Co D.³⁴,Craven Nicholas C.⁴⁵,Gilmer Justin B.⁴⁵,McCabe Clare³⁴^ORCID,Cummings Peter T.³⁴,Potoff Jeffrey J.¹^ORCID

Affiliation:

1. Department of Chemical Engineering, Wayne State University, Detroit, Michigan 48202-4050, United States

2. Institute for Software Integrated Systems (ISIS), Vanderbilt University, Nashville, Tennessee 37212, United States

3. Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, Tennessee 37235-1604, United States

4. Multiscale Modeling and Simulation (MuMS) Center, Vanderbilt University, Nashville, Tennessee 37212, United States

5. Interdisciplinary Material Science Program, Vanderbilt University, Nashville, Tennessee 37235-0106, United States

Funder

Office of Cyberinfrastructure

Publisher

American Chemical Society (ACS)

Subject

Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.2c01498

Reference125 articles.

1. MATCH: An atom-typing toolset for molecular mechanics force fields

2. An Automated Force Field Topology Builder (ATB) and Repository: Version 1.0

3. Testing and validation of the Automated Topology Builder (ATB) version 2.0: prediction of hydration free enthalpies

4. Automated Topology Builder Version 3.0: Prediction of Solvation Free Enthalpies in Water and Hexane

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