check_interface_charge.m

Contents

Version

2.11

Contact

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

Examples

function atom = check_interface_charge(atom)

nAtoms=size(atom,2);
interface_param(unique([atom.type]),'tip3p');
for i=1:length(atom)
    if strncmpi([atom(i).type],{'Hw'},2);
        ind=strncmpi({'Hw'},[forcefield.interface.type],2);
        atom(i).charge=[forcefield.interface(ind).charge];
    elseif sum(strcmpi([atom(i).type],[forcefield.interface.type])) > 0;
        ind=strcmpi([atom(i).type],[forcefield.interface.type]);
        atom(i).charge=[forcefield.interface(ind).charge];
    else
        atom(i).charge=0;
    end
end

disp('Total charge')
Total_charge=sum([atom.charge])

assignin('caller','Total_charge',Total_charge);

Published with MATLAB® R2022a