YAMACS: a graphical interface for GROMACS

Arkadeep Sarkar; Jacopo Santoro; Luigi Di Biasi; Francesco Marrafino; Stefano Piotto

doi:10.1093/bioinformatics/btac573

YAMACS: a graphical interface for GROMACS

Bioinformatics. 2022 Sep 30;38(19):4645-4646. doi: 10.1093/bioinformatics/btac573.

Authors

Arkadeep Sarkar¹, Jacopo Santoro¹, Luigi Di Biasi², Francesco Marrafino¹, Stefano Piotto^{1

3}

Affiliations

¹ Department of Pharmacy, University of Salerno, Fisciano, SA 84084, Italy.
² Department of Computer Science, University of Salerno, Fisciano, SA 84084, Italy.
³ Bionam Center for Biomaterials, University of Salerno, Fisciano, SA 84084, Italy.

PMID: 35997557
DOI: 10.1093/bioinformatics/btac573

Abstract

Summary: A graphical user interface for the GROMACS program has been developed as plugins for YASARA molecular graphics suite. The most significant GROMACS methods can be run entirely via a windowed menu system, and the results are shown on screen in real time.

Availability and implementation: YAMACS is written in Python and is freely available for download at https://github.com/YAMACS-SML/YAMACS and is supported on Linux. It has been released under GPL-3.0 license.

Supplementary information: Supplementary data are available at Bioinformatics online.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Data Visualization*
Software*

Grants and funding

University of Salerno