Release66:1D-RISM
From NWChem
(Difference between revisions)
Line 5: | Line 5: | ||
rism | rism | ||
[temp <float default 298.15>] | [temp <float default 298.15>] | ||
+ | [closure <hnc|kh> | ||
+ | [vdw [rule <arithmetic|geometric> ] parameters <filename> ] | ||
end | end | ||
* '''temp''' - defines temperature of the system with default value of 298.15 | * '''temp''' - defines temperature of the system with default value of 298.15 | ||
+ | * '''closure''' - specifies choice of closure |
Revision as of 15:37, 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.
rism [temp <float default 298.15>] [closure <hnc|kh> [vdw [rule <arithmetic|geometric> ] parameters <filename> ] end
- temp - defines temperature of the system with default value of 298.15
- closure - specifies choice of closure