Dear alchemist
You need to ask QMS that question, not amber! We have no idea what QMS is.
After your email yesterday I looked at QMS a bit. It is a cute project,
but it does the SAME thing that amber already does in terms of
interfacing sander and Gaussian, it just does it more expensive and not
as accurately.
I do not know why sander/gaussian failed for you in qm/mm, but I cannot
imagine why QMS would work in the same situation. If you want, you can
send me offline the prmtop/input/crd for sander and I can try to help
you figure out what failed.
adrian
On 5/31/16 11:51 PM, Odin Zeus wrote:
> Hi every body,
> Dose anybody using the QMS program to do qmmm calculations with amber/gaussian?
> Especially the version 12 of ambertools or higher.
> http://www.qms-program.com/
>
> Any suggestion to do qmmm calcs with gaussian/amber?????The built in interface of the qmmm in the ambertools is not a good choice for the structure optimization and I did not get good results with it.
>
> Thanks in advance,Alchemist
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--
Dr. Adrian E. Roitberg
University of Florida Research Foundation Professor.
Department of Chemistry
University of Florida
roitberg.ufl.edu
352-392-6972
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Received on Wed Jun 01 2016 - 07:00:03 PDT
