On Mar 4, 2009, at 5:39 PM, David A. Case wrote:

> On Tue, Mar 03, 2009, Nicholas Musolino wrote:
>>
>> 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.)
>
> Can you provide an example that fails?
>
>>
>> Right now I am looking to bypass antechamber and write my own .AC  
>> files
>> for use with parmchk.
>
> It's not clear why you need to write .ac files, which are not really
> intended as a general file format (and it would be good to get rid of
> them).  The parmchk program can use mol2 files as input, and you  
> seem to
> already have them.  Of course, parmchk doesn't know about the sybyl
> force field, so you do need to use antechamber to convert the atom
> types.
>
> Which returns us to the original question -- what is going wrong with
> Antechamber itself?
>
> ...dac
>
>
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