MATLAB: How to import a .itp file from molecular dynamics simulation

molecular simulation import

I have been trying to import a .itp file from molecular dynamics simulation but the format specifications seems not work.
Below is the sample code I a have been trying to utilize.
close all; clear all; clc;
filename  = 'Input correct filename';
path = 'Input correct Path';
a = [path '/' filename];
readstartrow = 16; % start reading after row 16
fileID = fopen(a);
format = '%d%5s%5d%5s%5s%5d%8.2f%8.4f%8s%8.4f%*[^ ;]'; % Format specs for the
All = textscan(fileID,format, 100,'Delimiter','','WhiteSpace', '', 'EmptyValue' ,NaN,'HeaderLines', readstartrow,'ReturnOnError', false);
fclose(fileID)
I have attached a screenshot of how the file appears

Best Answer

Path = 'Type in the correct path'
filename = 'Input the correct filename'
fileloc =[Path '/' filename];
fileID = fopen(fileloc);  %openFile for reading
readstartrow = 16;  %skip the first 16 rows
natoms = 134; % number of atoms in POPC file
 format = '%10d%15s%8d%8s%8s%8d%8.2f%8.3f%10s%4.4f%*[^\n]';
AllColumns = textscan(fileID, format, natoms, 'Delimiter', '',... 
WhiteSpace', '', 'EmptyValue' ,NaN,'HeaderLines', readstartrow, 'ReturnOnError', false); %Reads all columns of POPC.itp file 
fclose(fileID);
charge = AllColumns{7}; %Returns all charges
Related Question