[gmx-users] Linear CG beads, grompp doesn't work

Justin Lemkul jalemkul at vt.edu
Wed Jan 2 04:55:12 CET 2013

On 1/1/13 10:51 PM, Xu Dong Huang wrote:
> @Justin,
> Does the philosophy described in your tutorial apply to CG martini bead models where 1 bead describes the entire CO2 atom? (If I were to do that, assuming)

Presumably.  As long as you satisfy the criteria mentioned in the tutorial 
(moment of inertia and total mass), you should be able to get it to work.  I've 
never dealt with polymers and have very little personal experience with CG 
models, so I don't know if there are other methodological issues that one might 



Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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