@lbix, I apologize for not making the code simpler as you have written.
Actually, i need to get a graph as:
https://imageshack.com/a/img922/2125/rC7rQL.png
The graph is r v/s Gαβ (in the image it is Nαβ). So from the values of r and g it should do the integration and give the values in which i...
I didn't mean to write the code for me @ jedishrfu.
I have the don the following code:
A=open ('abc.dat','r')
C=open('def.dat','r')
D=open('ghi','w+')
f=4*pi
for row, col in izip (C, A):
cols=col.strip().split()
if(float(row)!=0):
x2 = ((float(cols[0])**2)*(float(row)-1))...
I want to write a python program to calculate the Kirkwood−Buff Integrals.
The equation is as:
G=4π∫0 ∞ r 2 [g(r)-1] dr
I have the g(r) values.
Any suggestions are highly appreciated.
Thank you.
Hello all,
I have a Radial Distribution Function in which the y-axis ie., g(r) value goes up to 40. But the other atoms values for g(r) are, say within 5. So when i plot these two it is difficult to see the smaller graph.
So how do i normalize these value..??
I have attached an image.
Any...
@jambaugh i want to know with respect to pure water and in presence of ions like KCl, LiCl. What would be the Hydrogen bonding autocorrelation (tau value) for pure water and in the presence of ions like KCl, LiCl.
Can somebody explain the Hydrogen bond Auto-correlation function in Computational Chemistry (Molecular Dynamics and Simulations) and what does Intermittent and Continuous Hydrogen bond means? Why the graph decays over time? and it's applications?
Hi,
1) I want to save a .agr file in xmgrace. So, i go to File--> print setup--> device --> svg --> accept and then i give Cntrl+p in order to save it. But if i view the .svg file the font of the letters (say labeling the x-axis and y-axis etc in Times Roman font..) get altered into another...