From: B.W.J. Irwin (bwji2_at_cam.ac.uk)
Date: Tue Aug 09 2016 - 05:22:08 CDT
I am trying to perform an FEP calculation on a box of neon with a fixed
central neon atom which annihilates.
It works well in the NPT ensemble and convergence is reached, but when I
remove the pressure regulation and set the volume, the corresponding NVT
calculation does not converge well. I would rather keep the volume of
the box constant.
I read in "Re: Query Regarding FEP tutorial: NPT or NVT?", "use NPT for
solvated system and just constant temperature for in vacou simulations".
Is it possible to perform NVT FEP on a fluid system and reach
convergence with NAMD?
Thanks in advance,
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