[gmx-users] semiisotropic pressure coupling

Justin A. Lemkul jalemkul at vt.edu
Mon Oct 26 01:44:20 CET 2009

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 A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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