use tclForce and tclBC together?

From: yun luo (luoyun724_at_gmail.com)
Date: Mon Jul 27 2009 - 20:14:45 CDT

Hi,

I use tclBC to add a constant force to all the water and ions in my system.
But I don't know how to use tclBC to add a force on the center of mass of
the membrane in the same system. So can I use tclForce to add force on
center of mass, and then use tclBC for ions and water? Or is there a better
way to do it? Because my system contains 200,000 atoms. I can only get
Benchmark time 20 days/ns (64 processes). Part of my script will be like
below: Thank you!

######################################
tclForces on
tclForcesScript {
   set selgrp {}
   for {set j 1775} {$j<=3761} {incr j 1} {
     set id1 [atomid BULK $j N1]
     lappend selgrp $id1
   }
set c [addgroup $selgrp]

  proc calcforces {} {
    global c
    addforce $c {0.0 0.0 -258.065}
  }
}

######################################

tclBC on

tclBCScript {
   set force 0.005
   set pdbSource prod29.coor
   set tclBCScript bc.tcl
   source $tclBCScript
}
#######################################

run $runsteps

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