modified on 19 October 2015 at 14:39 ••• 5,321 views

Release66:1D-RISM

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1D-RISM module in NWChem provide description of solvated systems following one-dimensional reference interaction site of model of Chandler and Anderson. Similar to ab-initio density-functional theory,  1D-RISM can be thought of as an approach where discrete particle representation of solvent degrees of freedom is replaced by average density field.
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1D-RISM module in NWChem provide description of solvated systems following one-dimensional reference interaction site of model of Chandler and Anderson. Similar to ab-initio density-functional theory,  1D-RISM can be thought of as an approach where discrete particle representation of solvent degrees of freedom is replaced by average density field. Unlike traditional continuum solvation model, this density based representation is inherently inhomogenous and incorporates specific molecular features of the solvent.

Revision as of 15:03, 29 September 2015


1D-RISM module in NWChem provide description of solvated systems following one-dimensional reference interaction site of model of Chandler and Anderson. Similar to ab-initio density-functional theory, 1D-RISM can be thought of as an approach where discrete particle representation of solvent degrees of freedom is replaced by average density field. Unlike traditional continuum solvation model, this density based representation is inherently inhomogenous and incorporates specific molecular features of the solvent.