Fwd: Pressure in NPT ensamble

From: Cobalto Tetracloruro (cobalto38_at_gmail.com)
Date: Fri May 31 2013 - 11:15:49 CDT

I am simulating a complex between DNA and a Porphyrin molecule, running 0,5
ns of molecular dynamics (1000 steps of minimization and an equilibration
considering increasing heating). When I check the pressure fluctuations
(pressure versus timestep) these fluctuations reached huge values, i.e. 750
bar. Are these values correct or the fluctuations should be smaller?. The
energetics of the simulation look pretty stable.


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