Re: [AMBER] No energy conservation in NVE ensemble amber 11

From: Mark Williamson <>
Date: Thu, 24 Feb 2011 11:37:02 +0000

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:


This is quite a brief response, but for more details, have a read of
this thread:



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Received on Thu Feb 24 2011 - 04:00:05 PST
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