From: Luca (bellucci14_at_unisi.it)
Date: Thu Mar 22 2007 - 04:20:27 CDT
Hi Neema,
In your example you can add this simple procedure:
If distance $r is greater than of max distance $ro than get forces and
applies them to atoms.
# set force [expr $k*($r-$r0)]
#
# if {$r > $r0} {
# set f1 [vecscale $force $n0 ]
# set f2 [vecscale -$force $n0 ]
# addforce $at1 $f1
# addforce $at2 $f2
# }
Luca
> Does someone have an example input file of implementing a distance
> constraint between two atoms using an upper bound? I could only find
> an example without the upper bound, not sure how to implement that
> part. Thanks.
>
> Neema Salimi
> nsalimi_at_msg.ucsf.edu
>
> University of California-San Francisco
> Graduate Group in Biophysics
> Agard Lab
> http://msg.ucsf.edu/agard/
> Lab Phone: (415) 476-5143
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