Dear amber users,
I am trying to study a peptide in vacuum, but with a dielectric constant (different solvents )
However the two options that I tested produce different results .
What is the right one ?
Thanks
Method 1)
&cntrl
imin=1,
maxcyc=10000, ncyc=10000,
cut=12.,
ntb = 0,
igb=6,
dielc = 78.5,
&end
NSTEP ENERGY RMS GMAX NAME NUMBER
1 -1.3334E+01 5.4688E+00 1.8394E+01 N 7
BOND = 0.0206 ANGLE = 0.3620 DIHED = 9.6440
VDWAALS = 2.8120 EEL = -80.1238 EGB = 0.0000
1-4 VDW = 5.0157 1-4 EEL = 48.9355 RESTRAINT = 0.0000
Method 2)
&cntrl
imin=1,
maxcyc=10000, ncyc=10000,
cut=12.,
ntb = 0,
igb=0,
dielc = 78.5,
&end
&ewald
eedmeth = 4,
&end
NSTEP ENERGY RMS GMAX NAME NUMBER
1 1.7457E+01 4.7771E+00 1.5778E+01 O 6
BOND = 0.0206 ANGLE = 0.3620 DIHED = 9.6440
VDWAALS = 2.8120 EEL = -1.0207 HBOND = 0.0000
1-4 VDW = 5.0157 1-4 EEL = 0.6234 RESTRAINT = 0.0000
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Received on Fri Jul 29 2016 - 00:00:02 PDT
