Realism in Molecular Dynamics http://muncc.marmionacademy.org The Marmion Academy Research Group Wed, 11 May 2011 19:07:57 +0000 en hourly 1 http://wordpress.org/?v=3.1.1 Realistic Force Functions http://muncc.marmionacademy.org/2011/01/realistic-force-functions/ http://muncc.marmionacademy.org/2011/01/realistic-force-functions/#comments Thu, 13 Jan 2011 19:48:39 +0000 Cole Gleason http://adbge.org/muncc/?p=38 We are interested in learning of the various methods to improve the realism of force function parameters used in molecular dynamics simulations. We are focusing our work on TIPX and Lennard-Jones force functions at this time but are happy to discuss others. We have developed a quick method to optimize force function parameters using spectroscopy (IR, Raman, NMR, Mossbauer, and Neutron Scattering - for now) and are offering these services free of charge to serious researchers and students ( no affiliations required ).

If you would like us to optimize TIPX or Lennard-Jones force function parameters at no cost just provide the associated spectroscopy for your system and we will give it a shot. See our web site for details on our cluster. We are happy to do free work to move our research forward.

Please feel free to join the forums for any level of discussion on molecular dynamics.

Sincerely,

Dr. Victor Pinks II
Marmion Academy Research Group Advisor, Marmion Academy, 1000 Butterfield Road, Aurora, Illinois  60502
vpinks@muncc.marmionacademy.org

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