On Wed, Mar 15, 2017, 杨满意 wrote:
> Atom type of M1 does not shown up in PARMCHK.DAT
Well, this sounds correct as stated. Why did you use M1?
> .<TRIPOS>ATOM
> 1 SE 2.7480 5.6950 7.0770 M1 1 SEO 0.000000 (since SE have no Force Filed in GAFF, So I changed as M1)
The antechamber suite doesn't know anything about selenium. (We are working
to make error messages much better in an upcoming release.)
We have no automated solutions for this. I would use antechamber to create
the libraries and parameter files for the corresponding sulfur compound, and
then manually make the changes needed to accommodate Se. You will probably
need to search the literature and/or run some quantum calculations to get the
needed information for this.
...hope this helps....dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Mar 15 2017 - 15:30:02 PDT
