Andy Shelley wrote:
I have added a mixture of oxgen and nitrogen to a simulation with a
cnt. The oxygen and nitrogen use morse potentials and the cnt uses the
encad force field. Previously I simulated the cnt with the default water
and it worked well. When using my "air" mixture the cnt collapses even
if a small number of molecules is added. The values I am using for the
potentials are:
N-N O-O
b0 (nm); 0.1098 0.1207
D (kJ mol-1); 941.692 493.50
Beta(nm-1) 26.42 26.80
Do these values seem right and is there anything I should be aware of
with my setup?
The morse bit could be right, but how about the non-bonded interactions
between air and CNT? I don't understand why you would use Encad for the
CNT either, although it may be quite similar to other force fields in
practice.
Thanks,
Andy
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David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
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