[gmx-users] Problems with the SHAKE-algorithm -> is a problem of energy conservation
bjuwelix at netcologne.de
Tue Mar 7 16:16:43 CET 2006
David van der Spoel wrote:
> At high temperature you need a shorter time step. Are you sure you
> don't want to use T-coupling?
Thanks for the advice,
it didn't solve the problem, but it took me one step further to the
solution. I should have been more specific about my system:
Its an argon/nonane (2:1) system at 600 K. The normal timestep is 1.0
fs, I also used 0.5 fs and 0.1 fs for testing purposes.
Only the argon is coupled to the heatbath.
The Shake-problem is only a symptom, the real problem is that the energy
is not conserved (checked via a NVE-run).
The total energy is conserved for a time (for example about 60000
timesteps) , then jumps upward fourfold over about 1000 timesteps.
After that the SHAKE-problems starts. Making the timestep smaller
doesn't solve the problem.
Do you have any suggestions, why the energy is not conserved (apart from
a wrongly implemented force field) ?
Thanks in advance for your help!
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