Dear Justin,
Can you please tell me, how I can solve this problem?? If I will change
the coordinate of atom 15461, will it help me? But you know, I did this
step changing the position of drug molecule and I got same error.
On Tue, Nov 5, 2013 at 5:44 PM, Justin Lemkul jalem...@vt.edu wrote:
On 11/5/13 6:28 AM, Kalyanashis Jana wrote:
Hi,
Whenever I am trying to do position retrained MD run, It has been
stopped
at middle of the MD run. I have given the following error. Can you please
suggest me something to resolve this error?
Energy minimization has stopped, but the forces havenot converged to the
requested precision Fmax 100 (whichmay not be possible for your system).
It
stoppedbecause the algorithm tried to make a new step whose sizewas too
small, or there was no change in the energy sincelast step. Either way, we
regard the minimization asconverged to within the available machine
precision,given your starting configuration and EM parameters.
Double precision normally gives you higher accuracy, butthis is often not
needed for preparing to run moleculardynamics.
writing lowest energy coordinates.
Steepest Descents converged to machine precision in 20514 steps,
but did not reach the requested Fmax 100.
Potential Energy = -9.9811250e+06
Maximum force = 6.1228135e+03 on atom 15461
Norm of force = 1.4393512e+01
Visualize the output, specifically near atom 15461. The forces there are
too high and cannot be resolved further. Any attempt to use these
coordinates for dynamics will probably lead to a crash.
-Justin
--
==
Justin A. Lemkul, Ph.D.
Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalem...@outerbanks.umaryland.edu | (410) 706-7441
==
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--
Kalyanashis Jana
email: kalyan.chem...@gmail.com
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