A short introduction to ACPYPE
ACPYPE is a tool based on Python to use Antechamber to generate topologies for chemical compounds and to interface with others python applications like tools or .
acpype is pronounced as "ace + pipe".
Topologies files to be generated so far: CNS/XPLOR, GROMACS, CHARMM and AMBER.
Latest version of ANTECHAMBER can be found in .
NB: Topologies generated by acpype/Antechamber are based on General Amber Force Field (GAFF) and should be used only with compatible force fields like AMBER and its variants.
Several flavours of AMBER FF are ported already for GROMACS (see ) as well as for XPLOR/CNS (see ) and CHARMM.
Please, read for more information.
ACPYPE was inspired by:
by Eric Sorin, David Mobley and John Chodera;
Elmar Krieger's ;
by Bruce Ray;
by G.J. Kleywegt.
If you use ACPYPE, please cite:
SOUSA DA SILVA, A. W. & VRANKEN, W. F. ACPYPE - AnteChamber PYthon Parser interfacE. Manuscript submitted.
For Antechamber, please cite:
J. Wang, W. Wang, P.A. Kollman and D.A. Case. "Automatic atom type and bond type perception in molecular mechanical calculations". Journal of Molecular Graphics and Modelling, 25, 247-260 (2006).