Re: Tcl "loadtotalforces" question (forces never seem to be saved)

From: Christopher Calderon (calderon_at_rice.edu)
Date: Sun Feb 17 2008 - 13:06:31 CST

Jerome,

Thanks for the quick response, however i just downloaded version
"NAMD_2.6b2_Win32-i686" and i still have the same problem.

it seems that for some reason the forces from the previous step are
never stored (or if they are, the tcl script simply cannot find them).
 having the total forces added to the "steered" atom is important in
the analysis i would like to do, so any work around in getting this
info would be appreciated (i.e. i am not committed to using the
"loadtotalforces" command).

Thanks,
Chris

On Feb 17, 2008 12:39 PM, Jerome Henin <jhenin_at_cmm.chem.upenn.edu> wrote:
> Hi Chris,
> I think it was just bad luck - if I remember correctly, that feature
> was first included in NAMD 2.6b2.
>
> I'll take the occasion to remind our fellow NAMD users to always give
> the latest version a try if problems arise! And of course, when
> reporting the problem, state which version you are using, as Chris
> did.
>
> Best,
> Jerome
>
>
> On Feb 17, 2008 12:51 PM, Christopher Calderon <calderon_at_rice.edu> wrote:
> > Dear NAMD users,
> >
> > I noticed that some others have posted question related to
> > "loadtotalforces", but i cannot seem to get the posted solutions to
> > work either. My problem is in calling this loadtotalforces command in
> > a tcl script (the two lines below contained in my "calcforces"
> > procedure).
> >
> > -----------------------------------------------------------------------------------------------------------------
> >
> > loadtotalforces pp
> > if {[array exists pp]} {
> > print "Coordinate success"
> > } else {
> > print "Coordinate Failure"
> > }
> >
> > loadcoords pp
> > if {[array exists pp]} {
> > print "Force success"
> > } else {
> > print "Force Failure"
> > }
> >
> > -----------------------------------------------------------------------------------------------------------------
> >
> > the loadcoords prints "Success" at every timestep whereas the
> > loadtotalforces command prints "Failure" for each time step. do you
> > need to do something either in the input file or in the tcl script to
> > let namd know to save the forces from previous time steps for a
> > loadtotalforces call?
> >
> > i am using namd 2.6b1 and i have encountered this problem on both unix
> > and windows versions of this code. any help in getting this to work
> > would be appreciated.
> >
> > thanks,
> > chris
> >
> >
>
>

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