Dear All,
I have used a truncated octahedron box of water for MD simulations with
setting iwrap=0. After the simulation, I used "ptraj" with command "image"
to wrap coordinates, as below;
trajin md1.mdcrd
trajout md1.img
center :1-20
image familiar
go
As the result, the simulation box does not look like the truncated
octahedron, unlike the starting coordinates. It seem to be a distorted
octahedron. Any suggestion is welcome.
More questions, does setting "iwrap=1" effact some calculations? If yes,
what kind of such calculations?
Thank you very much in advance.
--------
Xioling
_________________________________________________________________
Don't just search. Find. Check out the new MSN Search!
http://search.msn.com/
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Sat Nov 26 2005 - 10:53:01 PST
