[gmx-users] Re: Simulation of 2D lattice model
jalemkul at vt.edu
Wed Jan 2 16:09:56 CET 2013
On 1/2/13 8:58 AM, James Starlight wrote:
> Thank you for explanation. Indeed the problem was in the LINCS
> constrains which was not required for the lattice system.
> By the way now I'd like to simulate the same 2D flexible ( in non
> planar hybridization) lattice but consist of non-hydrogens atoms only
> ( only atoms forming lattice scaffold ). Does it possible to change
> Carbon atom-valence (from 4 to 3) preventing tetragonal-like geometry
> ( >c- ) or should I use anothe atom type for such lattice ?
The valence of an atom is whatever you assign it in the topology. Carbon atoms
can be planar, as in aromatic rings of amino acids, without any issue.
Justin A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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