[gmx-users] temperature explosion...
gk237 at cam.ac.uk
Fri May 9 17:51:02 CEST 2003
I want to simulate a pentapeptide at 360 K without Tand P coupling. I
first do an equilibration run , starting from a 360K velocity and T / P
coupling for 100 ps. After that, i switch the coupling and continue the
same run . I monitor the temperature and it seems that it explodes, from
358 to 491 to 651 K every 10000 steps. Is this suppose to happen? Shall
i perform the equilibration longer?
Is it possible to keep the temperature/energy constant without using
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