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Pair Distribution Function Help
#9117 12/09/05 02:16 PM
Joined: Dec 2005
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EricPM Offline OP
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Hello,

I'm a graduation student, and am carrying some MD simulations using NAMD. I'd like to calculate the pair distribuition of my system, but I don't know how to do this, and I'm really in a hurry (deadline drawing near), so, I'd like to know if anyone has a script which calculates te pair distribution (I have all namd output files, .pdb,.psf,.coor,.vel,.dcd and etc.).

Thanks in advance,
Eric

Re: Pair Distribution Function Help
EricPM #9118 12/09/05 02:25 PM
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Please do not cross-post!

There are several examples of how to compute pair correlation functions in corman.doc and in the solanal*.inp testcases (in charmm/test/c*test). Try those, and come back with more specific questions if need be.


Lennart Nilsson
Karolinska Institutet
Stockholm, Sweden

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