Hi List! Well, it's a modest contribution and not properly released but I guess people may find it useful. So 'svn update' and check the website:
http://code.google.com/p/acpypi/ often for any eventual update. It's ACPYPI, a tool based on Python to use Antechamber to generate topologies for chemical compounds and to interface with others python applications like CCPN or ARIA. acpypi is pronounced as "ace + pipe". Topologies files to be generated so far: CNS/XPLOR, GROMACS, CHARMM and AMBER. NOTE: any topology and parameter files created by antechamber/acpypi (based on General Amber Force Field - GAFF) is intended to work with AMBER force fields only. Although I have seen people using ligand in GAFF and protein in CHARMM force field with apparently good results for docking, it would be interesting to investigate how a ligand in GAFF would work with a protein in OPLS/AA force field. Cheers, Alan -- Alan Wilter S. da Silva, D.Sc. - CCPN Research Associate Department of Biochemistry, University of Cambridge. 80 Tennis Court Road, Cambridge CB2 1GA, UK. >>http://www.bio.cam.ac.uk/~awd28<< _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
