Topic Options
#9117 - 12/09/05 09:16 AM Pair Distribution Function Help
EricPM Offline
Forum Member

Registered: 12/09/05
Posts: 2

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,

#9118 - 12/09/05 09:25 AM Re: Pair Distribution Function Help [Re: EricPM]
lennart Online   content

Forum Member

Registered: 09/25/03
Posts: 4742
Loc: ~ 59N, 15E
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


Moderator:  chmgr, John Legato, petrella