check_clayff_H2Odens.m

Check the approx. water density for a clayff system through a semi-empirical relation...
atom is the atom struct
Box_dim is the box dimension vector [x y z]

Contents

Version
Contact
Examples

Version

2.11

Contact

Please report problems/bugs to michael.holmboe@umu.se

Examples

H2Odens = check_clayff_H2Odens(atom,Box_dim)

function H2Odens = check_clayff_H2Odens(atom,Box_dim)

nSOL=sum(strncmpi([atom.type],'Ow',2));
nSOLatoms=sum(ismember([atom.resname],{'Water' 'water' 'WAT' 'wat' 'SOL' 'sol'}));
nAtomsperSOL=nSOLatoms/nSOL;
V = Box_dim(1)*Box_dim(2)*Box_dim(3); nSolutes=size(atom,2)-nSOL;
VSOL=V-nSolutes/0.092; H2Odens=nSOL/nAtomsperSOL*18.09/6.022E23*1E24/VSOL;