Good Morning Amber Community,
I was working through the constant pH tutorial (
ambermd.org/tutorials/advanced/tutorial18/section2.htm), and noticed that
the heating stage takes 2 nanoseconds (nstlim=1000000, dt=0.002). I'm just
curious what the rationale is, because I don't believe it's a typo as it
clearly states in the tutorial, that the first 500,000 steps are to
linearly increase the temperature:
"The *nmropt* option here causes us to vary the target temperature linearly
from 10K to 300K from step 1 to step 500000 (half the simulation length). "
I am heating and running productions on systems of a larger size (~43 kDa
(~700 residues)), so I am looking for any speedups I can get. Thanks!
Best Regards,
Andrew Schaub
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Received on Sun Sep 25 2016 - 09:00:03 PDT
