mohammad agha wrote:
Dear Prof.
May I know the best quantity for -d option in editconf program? for
example for a cubic box consists of 70000 water molecules and 500
surfactant molecules with 22 , 022 , 22 box dimensions in x , y and z?
If you've got a box built, what's the need for -d? The purpose of setting a
value with -d is to define a unit cell around a solute such that it does not
interact with its periodic image during the simulation. The value is, to some
extent, controlled by the cutoff values used during MD.
-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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