cdft1d 0.1.4

Classical density functional theory code

Classical density functional theory code: 1D version (cdft1d)

Marat Valiev and Gennady Chuev

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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
....

Available solvent models:

2site

Kippi M. Dyer, John S. Perkyns, George Stell, 
and B. Montgomery Pettitt,Mol Phys. 2009 ; 107(4-6): 423–431. doi:10.1080/00268970902845313.

References:

Gennady N Chuev, Marina V Fedotova and Marat Valiev, Renormalized site density functional theory, J. Stat. Mech. (2021) 033205

Chuev GN, Fedotova MV, Valiev M. Chemical bond effects in classical site density functional theory of inhomogeneous molecular liquids. J Chem Phys. 2020 Jan 31;152(4):041101. doi: 10.1063/1.5139619. PMID: 32007044.

Marat Valiev and Gennady N Chuev, Site density models of inhomogeneous classical molecular liquids, J. Stat. Mech. (2018) 093201