[gmx-users] gen_vel during gradual NVT equilibration

bipin singh bipinelmat at gmail.com
Wed Feb 9 12:27:15 CET 2011


I want to run NVT equilibration for a protein molecule and want to increase
temperature gradually i.e.
from 0 to 300 K over a 20 ps, but i have some doubts regarding this:

1)Whether I should read velocities from previous steps of NVT during gradual
heating or every time i have to generate velocities for the new temperature.
2)Whether the 20ps time is appropriate for this purpose.

Thanks and regards
Bipin Singh
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