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

daviddesancho daviddesancho at gmail.com
Tue May 15 17:50:35 CEST 2012

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.


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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