constraintScaling - FOR LOOP

From: Semorale (
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 (, 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

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


This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:49:30 CST