On Tue, Oct 14, 2014, Hector A. Baldoni wrote:
>
> For solvated NVE simulations use something like this:
Your file looks OK to me: what is the slope of the energy vs time plot?
How many degrees of freedom do you have? A typical statistic is energy drift
(in units of kT) per degree of freedom per nanosecond, e.g:
%A R. Salomon-Ferrer
%A A.W. Goetz
%A D. Poole
%A S. Le Grand
%A R.C. Walker
%T Routine microsecond molecular dynamics simulations with AMBER on GPUs. 2.
Explicit solvent particle mesh Ewald
%J J. Chem. Theory Comput.
%V 9
%P 3878-3888
%D 2013
You should compare you numbers to those in Table 7 of this paper.
...hope this helps...dac
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Received on Wed Oct 15 2014 - 06:00:04 PDT
