AMBER Archive (2007)

Subject: AMBER: RDF unit cell volume

From: BJÖRN KARLSSON (BJORN.KARLSSON_at_hik.se)
Date: Thu Aug 30 2007 - 03:14:20 CDT

Hi Amber users!
 
I have a question regarding the radial command in PTRAJ.
When I calculate radial distribution functions, RDFs, for different atomic pair distributions I always obtain a larger unit cell volume in the end of the PTRAJ output then what I obtain from my trajectory output file. Why is that?
Has the periodic boundary conditions been removed when analysing the system using the radial command?
 
Cheers/Björn
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu