Welcome to ACPYPI!

A tool based on Python to use Antechamber to generate topologies for chemical compounds and to interface with others python applications like CCPN tools or ARIA.

acpypi 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 AmberTools 1.2.

NB: Topologies generated by acpypi/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 ffAMBER) as well as for XPLOR/CNS (see xplor-nih) and CHARMM.

Please, read ACPYPI Wiki pages for more information.

It was inspired by and to whom I acknowledge:

• amb2gmx.pl by Eric Sorin, David Mobley and John Chodera;

• Elmar Krieger's YASARA Autosmiles;

• topolbuild by Bruce Ray;

• xplo2d by G.J. Kleywegt.

For Antechamber, please cite:

1. 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).
2. J. Wang, R.M. Wolf, J.W. Caldwell, P.A. Kollman and D.A. Case. "Development and testing of a general AMBER force field". Journal of Computational Chemistry, 25, 1157-1174 (2004).