Hi,
We need way more information. What parameters are you using for
adenine dinucleotide? Did you obtain them from somewhere or did you
develop them yourself (and if so, how)? If you developed parameters
with antechamber did you run parmchk afterwards? What does your tleap
script look like?
-Dan
On Thu, Jan 15, 2015 at 8:17 AM, Kshatresh Dutta Dubey
<kshatresh.gmail.com> wrote:
> Dear Users,
>
> I am simulating flavin adenine dinuecleotide complex. During the
> minimisation, the atoms neighbouring to two phosphorus of FAD, stack
> together and are giving 1-4 ELE errors. However the parameterized structure
> of FAD looks fine in leap. I have attached two snapshots before and after
> minimisation which may clear my issue.
> I will be very thankful for every suggestion to fix the problem.
>
> Regards
> Kshatresh
>
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--
-------------------------
Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 307
Salt Lake City, UT 84112-5820
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652
(801) 585-6208 (Fax)
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Received on Thu Jan 15 2015 - 09:00:04 PST
