On 1/5/13 1:45 AM, James Starlight wrote:
Justin, thanks for explanation again!
So if I understood correctly in the ffnonbonded c6 correspond to the
attraction term and c12 to the repulsion term doestn't it ? So might
Yes.
the vdw radius of the atom be increased/ deacreased via corrections in
the c6 term ?
mass charge ptype V(c6) W(c12)
O 8 15.99940 0.000 A 0.22617E-02 0.74158E-06
Both C6 and C12 are calculated from both epsilon and sigma, so it's not clear to
me that simply tweaking C6 alone would somehow be considered changing the van
der Waals radius.
by the way I've found that in all gromos ff both C6 term given in the
inapropriate form
C 6 0.000 0.000 A 0.0023406244 4.937284e-06
so it may complicate such correction in that ff.
What's wrong with it?
-Justin
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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