[gmx-users] initial structures for md simulations
Mark.Abraham at anu.edu.au
Wed Feb 16 13:57:09 CET 2011
On 16/02/2011 11:24 PM, oguz gurbulak wrote:
> /Dear All/,
> I want to generate some initial crystalline structures of my
> targetmolecules for md simulations. /Are there any free softwares/ to
> do this?
Some sources for obtaining initial coordinates can be found here
doubt there is going to be software to generate "crystalline" structures
(whatever you mean by that). You could get a structure and replicate it
with (e.g. genconf).
> And are there any complete sources that give the theoretical
> structures of organic molecules ( like hydrocarbons ) determined by
> the experiments and give the x-ray, neutron scattering, NMR, IR or
> Raman results of organic molecules apart from the articles ? Could you
> please share your thoughts about this issue ?
Theoretical structures you compute according to some model. Experimental
data tends to live in original literature and lots of specialist
databases. Which do you actually want? Google is your friend either way.
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