On 1/6/13 7:44 AM, James Starlight wrote:
I mean absence of exponential factor in the C6 term :)
Values can be represented as normal decimals or in scientific notation.
So to change the vdw radius of the specified atom I should to varry
both c6 and c12 shouldn't it ?
If you want to derive a new atom type, sure. I still don't understand why this
is necessary, though - people simulate graphene and similar structures routinely
using existing force fields. If you feel the force field is inadequate, by all
means go through the process to derive whatever you think is better.
-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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