Hello,
Can anyone provide the list with a specification of the
Antechamber .AC file format? I am interested in something similar in
spirit (but perhaps not in depth) to the Tripos Mol2 File Format
specification.
As a matter of fact, I have MOL2 files with SYBYL atom names and
complete bond information, which I generate in an automated way. But
no matter what I try, I can't seem to do a straight conversion of this
information to .AC format through antechamber. (I also want to add
partial charges, but that's not a huge problem.)
Right now I am looking to bypass antechamber and write my own .AC
files for use with parmchk. So if anyone could provide any advice, it
would be much appreciated.
Many thanks, and best regards,
Nicholas M.
musolino.mit.edu
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Received on Wed Mar 04 2009 - 01:17:17 PST
