Yongchul Chung wrote:
Also note that haphazardly changing the vdwtype or rvdw can have
negative impacts on your simulation, depending on your chosen force
field's sensitivity to these parameters.
Thank you for pointing this out. I am relatively new to this method so
am taking "figure out as I go" approach.
Well, if something "works" doesn't mean it's "right." I would recommend doing
some textbook reading, and the primary literature for the force field you've
chosen. It will save you a lot of time in the long run. Remember that when
publishing, you may have to defend any or all of your chosen parameters. With
the right background work, you won't have to improvise these choices and face
unnecessary criticism :)
-Justin
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
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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