swati patel wrote:
Hello Justin,
I am curious to know that why have nvt equilibration is not performed in
umbrella sampling?
NVT is not necessarily required. I just happen to know that the system used in
the tutorial is rather robust and can proceed straight to NPT. Typically NVT is
advisable.
-Justin
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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