[AMBER] Number of water molecule to solvate 2.5KDa peptide in TIP3PBOX

From: V. Kumar <vin.vasanth.gmail.com>
Date: Wed, 18 Nov 2015 10:32:30 +0100


I am trying to perform simulated annealing in WATER.(TIP3PBOX) in the
presence of NMR restraints. When I solvated my peptide in a TIP3PBOX 10A°,
leap added 10000 water molecules.
Because of that my simulation is running slow.

I am wondering does any one know how many molecules need to be added
(minimum) to simulate 2.5KDa peptide in water. What I under stood adding
water is depends on the system size. Is there is a way to add less number
of water still perform simulation. So could any one can share their

Thank you all in advance...

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Received on Wed Nov 18 2015 - 02:00:03 PST
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