Metadata-Version: 2.1
Name: cdft1d
Version: 0.1.2
Summary: Classical density functional theory code
Home-page: UNKNOWN
Author: Marat Valiev and Gennady Chuev
Author-email: marat.valiev@gmail.com
License: UNKNOWN
Description: ## Classical density functional theory code: 1D version (cdft1d)
        
        Simulates inhomogenous molecular liquid system in the presence of
        Lennard-Jones (LJ) solute particle
        
        In this release only RISM solver is provided.
        
        The program can be ran as
        
            rism <input_file>
            
        The input file is of the following form
        
            <solute>
            # site   sigma(Angs)  eps(kj/mol)    charge(e)
            Na       2.16         1.4755         1.0
            <simulation>
            temp 300
            solvent 2site
            tol 1.0E-7
            max_iter 100 
            
        It contains two sections: _\<solute\>_ and _\<simulation\>_.
        
        The _\<solute\>_ section specifies solute parameters: name, LJ parameters
        and charge.
        
        The _\<simulation\>_ section describes general parameters of the system
        
            temp 300       - temperature in K (in this case 300K)
            solvent 2site  - solvent model (in this case two site water model)
            tol 1.0E-7     - tolerance for convergence (1.0E-7 in this case)
            max_iter 100   - maximum number of iterations (100 in this case)
            
        Upon successfull the program will generate RDF files (with
        extension rdf). 
        In particular, 
        for the example provided above the following rdf files will be generated
        
            NaH.rdf		NaO.rdf	 
            
        The rdf files contains two column - distance (r) and RDF g(r). E.g.
        
            # r        g(r)
            0.005      0.0
            0.015      7.973e-10
            0.025      2.395e-09
            0.035      4.797e-09
            0.045      8.01e-09
            0.055      1.204e-08
            ....
        
Platform: UNKNOWN
Description-Content-Type: text/markdown
