[gmx-users] Structure downloads
erik.marklund at chem.ox.ac.uk
Mon Dec 8 10:28:40 CET 2014
I assume your question concerns small molecules. I'm more experienced with macromolecules, but I nevertheless suspect that the ideal coordinates (e.g. from QM calculations) are sufficiently close to the experimentally derived coordinates for the choice to have no effect on the results.
Erik Marklund, PhD
Postdoctoral Research Fellow, Fulford JRF
Department of Chemistry
Physical & Theoretical Chemistry Laboratory
University of Oxford
South Parks Road
On 5 Dec 2014, at 18:32, "Norman, Lucy" <lucy.norman.09 at ucl.ac.uk<mailto:lucy.norman.09 at ucl.ac.uk>> wrote:
Could anyone recommend whether the experimental or ideal coordinates are more accurate, especially concerning they will be used within molecular dynamic simulations?
Thank you for your help.
UCL-MSSL Dept Space and Climate Physics
Planetary Centre, KLB, University College London, Gower Street, London, WC1E 6BT, UK.
lucy.norman.09 at ucl.ac.uk<mailto:lucy.norman.09 at ucl.ac.uk>
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