On 6/28/12 8:23 PM, Shima Arasteh wrote:
Thanks.
Yes, you told me this before CHARMM36 is better than CHARMM27. But I'm afraid
of using C36. Because I think it's a newer FF and and less studies have done
by it. Then if I face a problem, I can't find a way through articles!
Don't you think so?
CHARMM36 was developed by the core CHARMM developers and I have no reason to
doubt it. If there was ever a group to develop good CHARMM parameters, it's them :)
Simply being "newer" is not a reason to doubt it. Have you read the paper where
the parameters were derived? The reproduction of experimental observables is
quite good. Ultimately, the choice is yours, but be ready to justify that
choice to a skeptical audience (reviewers).
-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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