[gmx-users] Re: NVT conserved-energy lysozyme

[Mark Abraham]

On 16/05/2012 1:50 AM, daviddesancho wrote:
> Thanks Florian and Mark for your replies.
>
> I have run the simulation for longer (one order of magnitude longer, i.e. 1
> ns) and what I get now is that the 'conserved energy' follows its drift
> linearly. Now, of course, we are speaking about 1.2% drift/ns in the value
> of the energy, which seems quite substantial.
>
> http://gromacs.5086.n6.nabble.com/file/n4981453/equil_nvt.png
>
> Second, I have compiled and run with double precision. Although the value
> for the conserved energy is slightly different, the slope of E vs time is
> essentially identical.
>
> --
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  What's your full .mdp and GROMACS version?

Mark