ACPYPE - AnteChamber PYthon Parser interfacE.

ABSTRACT:

Background

ACPYPE (or AnteChamber PYthon Parser interfacE) is a wrapper script around the ANTECHAMBER software that simplifies the generation of small molecule topologies and parameters for a variety of molecular dynamics programmes like GROMACS, CHARMM and CNS. It is written in the Python programming language and was developed as a tool for interfacing with other Python based applications such as the CCPN software suite (for NMR data analysis) and ARIA (for structure calculations from NMR data). ACPYPE is open source code, under GNU GPL v3, and is available as a stand-alone application at http://www.ccpn.ac.uk/acpype and as a web portal application at http://webapps.ccpn.ac.uk/acpype.

Findings

We verified the topologies generated by ACPYPE in three ways: by comparing with d

SUBMITTER: Sousa da Silva AW 

PROVIDER: S-EPMC3461484 | biostudies-literature | 2012 Jul

REPOSITORIES: biostudies-literature