On Tue, Mar 5, 2013 at 8:10 AM, Vishal Maingi <maingi.ambquery.gmail.com>wrote:
> Note also, top2mol2 while writting mol2 file adds residue number after
> residue name also: e.g.
>
> 1 C1 -5.7049 2.0430 -1.8914 c3 1 XYZ1 0.0988
>
> CORRECT it to be as:
>
>
> 1 C1 -5.7049 2.0430 -1.8914 c3 1 XYZ
> 0.0988
>
>
> regards,
>
Just as a note, ambpdb and cpptraj both will write mol2 files readable by
tleap from a topology file and coordinate file. Those programs should not
suffer from this issue.
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Mar 05 2013 - 06:00:03 PST
