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
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