From: S.K. Ghosh (skg30_at_cam.ac.uk)
Date: Fri Jun 20 2008 - 14:05:36 CDT
Hi NAMD users,
I have set the no. of steps of minimization for my job to be 500000. Is
that a bit too high? This job is to minimize a system of
biotin-streptavidin immersed in water sphere.
Total atoms: 47000+
No.of biotin-streptavidin atoms ~ 7000
Water ~ 40000
Could someone please give an estimate of no. of steps for minimization and
equilibration for such a system (nearest order or magnitude).
Your suggestions will be much appreciated.
Thanks,
Sourav
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