Hi,
On Feb 13, 2007, at 9:45 PM, Jones de Andrade wrote:
Hi David.
Ops, you are right. I missexplained, that is what I meant in the
question.
Well, rewriting it to have the proper and correct question:
Well, I don't even use the [pairtypes] section in my files. Only use
the [pairs] one, in the way explained before. This means, so, that it
should not have any problem, and reduce "independently" the 1 - 4 LJ
potentials by a factor of 0.5, and 1 - 4 coulombic interations by a
factor of 0.8333, correct?
Yes, but I'll nitpick since this can be important: the fudge factors
specify the fraction of the interaction _remaining_ rather than the
"reduction factor", so 0.83333 means that it is 83% of the standard
Lennard-Jones interaction. I'm sure this is what you mean since your
factors are smaller than unity :-)
Cheers,
Erik
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