[gmx-users] mix berger ff with opls
zhngbn at gmail.com
Tue Mar 16 17:35:39 CET 2010
Now it makes all sense. Thanks a lot.
And your method surly works great.
On Mar 15, 2010, at 9:23 AM, chris.neale at utoronto.ca wrote:
> Dear Bin,
> I think that you are getting confused here between different
> publications. It was the Lindahl, E., and O. Edholm. 2000. paper
> that you quote below, but recall that they had no protein in that
> work so manipulations of fudgeQQ would have been available to them.
> The HEDP method is pretty clear about how one gets different
> factors. I suggest taking a look at the non-peer reviewed .pdf file
> that I posted earlier as it contains more details about the method.
> If you still have difficulty, perhaps start from the beginning when
> writing your question.
> If you are simply concerned if the method works as advertised, then
> you can search the mailing list to see that I have had this type of
> discussion before -- the method works. Also, you can look at the
> plot in that .pdf file that shows some evidence that it is working
> -- original message --
> Dear Chris:
> Thanks a lot for your reply. That's really helpful. Now I have a
> further question:
>> "1,4 electrostatic inter-actions were reduced a factor of 2 and
>> 1,4 Lennard?Jones interactions a factor of 8."
> I can understand that the LJ1-4 can be reduced by simply scale epsilon
> in [pairtypes], how about 1,4 electrostatics? Since fudgeQQ is 1, how
> is the factor of 2 achieved?
> p.s. your paper looks really good, congrats!
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