On 6/12/12 8:26 AM, Satish Kamath wrote:
Dear Sir,
Thank you for your reply. I just ran NPT and the potential stabilizes at
around +9000. The charge distribution change has reduced a lot of potential
but it is still positive. My NPT ran for 1ns.
Then either the topology is still not suitable or the simulation is not long
enough. Make sure you're analyzing other observables to judge the quality of
your model (RDF, H-bonding, density, etc).
-Justin
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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