Multipurpose Atom-Typer for CHARMM (MATCH)
Server
Parameterize a molecule online using the MATCH webserver
Description
We introduce a toolset of program libraries collectively titled multipurpose atom-typer for CHARMM (MATCH) for the automated assignment of atom types and force field paramters for molecular mechanics simulation of organic molecules. A gerneral chemical pattern-matching engine achieves assignment of atom types, charges and force field parameters through comparison against a customizable list of chemical fragments.
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Publications
MATCH: An atom-typing toolset for molecular mechanics force fields, J.D. Yesselman, D.J. Price, J.L. Knight and C.L. Brooks III, J. Comput. Chem., 2011 Pubmed
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