I want to write a python program to calculate the hydrogen bond auto-correlation function. Here is the description in the image format.
I want to write a code for the equation 1 and 3.
How can i proceed here..??
Any suggestions on this are highly appreciated.
Thank you....
DilipHN
Last Activity: Jul 13 '18, 03:58 AM
Joined: Jan 31 '18
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Hydrogen bond Auto-correlation function in python
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DilipHN started a topic Python program to calculate an expression (equation) from the values of second columnin PythonPython program to calculate an expression (equation) from the values of second column
I have values as:
0.263 0
0.265 0
0.267 0
0.269 0.0001
0.271 0.0003
0.273 0.0006
0.275 0.0011
0.277 0.0021
0.279 0.0029
0.281 0.0046
0.283 0.0072
0.285 0.0113
And i want to calculate the expression ie., PMF(W_r)= k_b T ln g(r). Where the g(r) are the values... -
Actually, the OW's are in the nptmdtrj1.txt file and this file i am unable to load/attach since it is giving error... -
Regarding converting file from one format to another
Hello,
I am a newbie to coding and now learning python programming.
I have a file named nptmdtrj.txt file which has water, glycine molecules along with x,y,z coordinates. I want only the oxygen of water (named as OW)along with its x,y,z coordinates to be written in another file. I am able to do it, but the problem is i am not able to write the frames ie., as in 1st column in sample.dat file...
I am herein attaching...
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