On 1/2/13 3:08 PM, James Starlight wrote:
Justin,
I want to simulate flexible lattice consist of only one type of atoms
(nodes). So the planar (sp2 ) carbons are rigid. On other hand more
flexible (sp3) carbons connected with hydrogens but I want that
hydrogens were not included in my lattice. Should I use another
(what? )atom-type for the node of my lattice ?
I'm sorry to say I don't understand what you're saying. If you want a lattice
of carbon atoms, you can surely develop a united-atom model of such a lattice
and never involve hydrogen atoms of any sort. Again, valence depends entirely
upon what you define in the topology or its precursors (.n2t or .rtp).
-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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