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    Auto correlation function for water molecules in a box

    I have simulated a box water molecules (1500 water molecules) using molecular dynamics method in NpT ensemble. I got the time auto-correlation function (C(t) vs t, time) where its function line is parallel to x-axis. Which means the C(t) is zero. I understand the water molecules are...
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    Velocity auto-correlation

    I wish to get some explanation on calculating velocity auto-correlation for water molecules in a box. I have done 100 ns molecular dynamics simulation on 1445 water molecules in a box. Also I have calculated velocity for each water molecule in a frame. A frame contains 1445 water molecules...
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    Calculating autocorrelation function

    Dear Sir/Madam, I am posting this question here because my field of research is biophysics and i am doing molecular dynamics (MD) simulation on bilayer system. Well, what I want is some explanations on calculating auto-correlation function using MD simulation data. I have 4000 frames out...
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    Openning new files and write data into them

    Hi, I am trying to write a loop to open four main-data-files. At each open of main-data-file, I want the loop to open another four sub-files and split the data from mail-data-file according to the creteria and dump into the four files. And the process goes on. That means I will have total of...
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    Comp Sci Comparing array of data is fortran

    Hi FORTRAN experts, I have two arrays of data, called data1.dat and data2.dat. each contains 60 data. What I want to do is to compare the data in each file and write the counting into bins. It goes like this. First, take the first data in data1.dat file and compare with the 60 data in...