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 - 06:00:08 PDT
