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SUMMARY:SAFT force fields for coarse-grained MD simulations - Muller\, EA 
 (Imperial College London)
DTSTART:20130319T115000Z
DTEND:20130319T124000Z
UID:TALK44002@talks.cam.ac.uk
CONTACT:Mustapha Amrani
DESCRIPTION:A dangerous over-confidence now prevails in the assumption tha
 t detailed all-atom or united-atom models which are used to represent the 
 properties of fluid molecules (e.g. the OPLS-type potentials) are sufficie
 nt to describe molecular systems with a precision that supplements experim
 ents. More than 1% of all recent articles published in the open science an
 d engineering community deal with molecular simulations at this level and 
 in some cases the accuracy of the results is taken for granted. The fittin
 g of parameter of the force fields is\, however\, still rather unsophistic
 ated as compared to other aspects of computer modelling. Common practice i
 s to hand fit a few parameters to a few experimental data points (e.g.\, a
  radial distribution function\, solubility data and/or enthalpies at a giv
 en temperature or phase state). In this contribution we propose a new way 
 of obtaining the required force field parameters. In our methodology one r
 equires access to a physical-based equation of state that describes the co
 mplete Helmholtz free energy in closed algebraic form\, i.e.\, an equation
  of state (EoS) that is based on a defined intermolecular potential. Such 
 an equation can then be used to explore a very large parameter space to es
 timate the locally optimal parameter set that provides an optimal descript
 ion of the available macroscopical experimental data. This parameter set r
 epresents not just a unique fit to a single temperature or density\, but r
 ather an over-arching average. If the equation of state is expressed in te
 rms of the free energy of the system for a well defined intermolecular pot
 ential\, it can be used to develop a top-down averaged intermolecular pote
 ntial. Here we follow this line of thought and present a proof-of-concept 
 of such methodology\, employing a recently developed EoS of the Statistica
 l Associating Fluid Theory (SAFT) family using the so-called Mie intermole
 cular potential.\n\n
LOCATION:Seminar Room 1\, Newton Institute
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