Re: forces on atom

From: Victor Ovchinnikov (ovchinnv_at_MIT.EDU)
Date: Sun Nov 04 2007 - 11:08:57 CST

Hi, Pijush
Try this:

tclForces on
tclForcesScript {
        set aid1 323
        addatom $aid1
        proc calcforces {} {
        global aid1
        loadtotalforces f
        print "The force on atom $aid1 is: $f($aid1)"
  }
}

> On Sun, 2007-11-04 at 10:22 -0500, Pijush Ghosh wrote:
> Hello all,
> I have two questions:
>
> 1) I have two segments in my system, one mineral other
> protein/polymer and they are not connected. I am pulling the mineral
> at constant force using SMD. Is it possible to find the forces
> (overall interaction) acting on atom(s) of protein molecule with time
> using 'loadtotalforces' option or any other options.
>
>
> 2) Assuming it can be done, I was trying to calculate the forces on
> one atom using the 'loadtotalforces' option, using the following
> script, but ending up with some error mentioned below. Please let me
> know the mistake I am making.
>
>
> tclForces on
> tclForcesScript {
> set aid1 323
> proc calcforces {} {
> loadtotalforces $aid1
> }
> }
>
>
> ERROR !!!
>
> FATAL ERROR: can't read "aid1": no such variable
> while executing
> "loadtotalforces $aid1 "
> (procedure "calcforces" line 3)
> invoked from within
> "calcforces"
>
> Aborted
>
>
> Thank you.
>
>
>
> Pijush
> Johns Hopkins University.
>

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:47:11 CST