check_clayff_charge.m

Contents

Version

2.11

Contact

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

Examples

  1. atom = check_clayff_charge(atom)
function atom = check_clayff_charge(atom,varargin)

if nargin>1
    watermodel=varargin{1};
else
    watermodel='SPC/E';
end

nAtoms=size(atom,2);
clayff_param(unique([atom.type]),watermodel);
% Check the charge after clayff_atom.m
for i=1:length(atom)
    if strncmpi([atom(i).type],{'Hw'},2)
        ind=strncmpi({'Hw'},[forcefield.clayff.type],2);
        atom(i).charge=[forcefield.clayff(ind).charge];
    elseif sum(strcmpi([atom(i).type],[forcefield.clayff.type])) > 0
        ind=strcmpi([atom(i).type],[forcefield.clayff.type]);
        atom(i).charge=[forcefield.clayff(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