VMD-L Mailing List

From: Brian Kidd (bkidd_at_u.washington.edu)
Date: Wed Apr 27 2005 - 11:39:35 CDT

Is there a way to wrap ions during a simulation that is analogous to
the wrapWater command? I've tried using the pbcwrap.tcl script, but
this gives me the following error

syntax error in expression "": premature end of expression

In addition, the entire set of ions in my periodic box move to a new
location that is completely outside of the box. I would like to
include the ions in my analysis so I'd like to keep them in the
periodic box during the simulation or at least correct this after.

Thank you,
-Brian