AmberMDrun: A Scripting Tool for Running Amber MD in an Easy Way

MD simulations have been widely applied and become a powerful tool in the field of biomacromolecule simulations and computer-aided drug design, etc., which can estimate binding free energy between receptor and ligand. However, the inputs and force field preparation for performing Amber MD is somewha...

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Autors principals:	Zhi-Wei Zhang, Wen-Cai Lu
Format:	Artigo
Idioma:	Inglês
Publicat:	MDPI AG 2023-03-01
Col·lecció:	Biomolecules
Matèries:	scripting tool automatically running Amber MD Amber MD inputs NVT and NPT balancing ten step simulation preparation MM-PB(GB)SA
Accés en línia:	https://www.mdpi.com/2218-273X/13/4/635
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