Ivan Gladich wrote:
> The strange thing is that the system does not conserve the energy. I am
> a bit perplex because the energy shift is linear with time (90 Kcal/mol
> in 5 ns!). The same trend is observable with the smaller time step.
>
Try increasing your SHAKE tolerance even further (tol=0.000001) and the
direct sum tolerance:
&ewald
dsum_tol=0.000001,
/
This is quite a brief response, but for more details, have a read of
this thread:
http://dev-archive.ambermd.org/200809/0000.html
Regards,
Mark
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Received on Thu Feb 24 2011 - 04:00:05 PST
