[gmx-users] T - Annealing at NP - cell expands

Steven Neumann s.neumann08 at gmail.com
Thu Nov 1 21:36:37 CET 2012

Dear Gmx Users,

I have system with protein in water. I equlibrated it in at 300 K and
1 bar for 5 ns with position restrained of protein heavy atoms. I run
script at NP and increasing temperature from 300K to 600 K with
changing temperature of 1 Kelvin every 1000 steps. Then temperaure is
set to be 600 K for another 4 ns to cool it down after to 300K within
2 ns.

System fails when the temperature reached 600K - my box is being
expanded during the temperature increase TWICE! This is why it fails
and my job terminates.
Would you suggest something?


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