[AMBER] distance dependent dielectric constant

From: kanika sharma <ksharma997.gmail.com>
Date: Thu, 5 Apr 2012 11:16:15 +0530

Hi Amber Users,

I used distance dependent dielectric constant flag to minimize a protein
using the script in implicit solvent :

initial minimisation prior to MD

&cntrl

 ntpr = 10,

 ntb = 0,

 igb = 1,

 dielc = 4,

 cut = 12,

 scnb = 2.0, scee = 1.2,

 imin = 1, maxcyc =1000,

 ncyc=500

 &end

 &ewald

eedmeth=5,

 &end

 /

and to check if the flag was on I minimized the same protein without
distance dependent dielectric constant flag using:

initial minimisation prior to MD

&cntrl

 ntpr = 10,

 ntb = 0,

 igb = 1,

 cut = 12,

 imin = 1, maxcyc =1000,

 ncyc = 500,

 /

But the final energy has no difference,it is same in both the cases. Can
anyone figure where I might be wrong...
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Received on Wed Apr 04 2012 - 23:00:03 PDT
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