constraintScaling - FOR LOOP

From: Semorale (semorale_at_gmail.com)
Date: Wed May 28 2008 - 20:29:23 CDT

Dear NAMD`users:

I need to gradually reduce constrainst with constraintScaling, and for this,
I have the next for loop:

for {set a 9} {$a > 2} {incr a -1} {
set b [expr {double($a)/10}]
constraintScaling $b
 run 50

According to the user manual for NAMD (
http://www.ks.uiuc.edu/Research/namd/2.6/ug/node28.html), constraintScaling,
works only if constraints are active. The point is that even with the
constraints deactivated, anyway works the for loop,hence, I think that this
is not the decreasing constraints , but just doing a MD loop. My .namd file
is:

if {1} {
constraints on
consRef restrain_BB.pdb
consKFile restrain_BB.pdb
consKCol B
}

If this does not work, and I in separately job, decrease the constraint,
Does each time that finish a job, I have to make a new constraints file to
.coor a work previous?

Could you help me with this?. Any suggestion to me is useful

Samuel

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