From: Peter Freddolino (petefred_at_ks.uiuc.edu)
Date: Wed Jul 11 2007 - 10:30:04 CDT
You can define multiple tclforces scripts, and they will all be sourced,
but there can only be one calcforces proc; it will be overridden in
subsequent script definitions. You can verify this by putting print
statements *outside* of calcforces in the earlier scripts; they will all
show up. The purpose of allowing multiple calcforces scripts is to allow
modular definition of functions and such that will eventually be used in
calcforces, but you must define calcforces in such a way that you only
need one copy of it.
Peter
maria goranovic wrote:
> Well ... ... anybody please ???
>
> Please pardon my impatience :)
>
> -Maria
>
> On 7/10/07, *maria goranovic* < mariagoranovic_at_gmail.com
> <mailto:mariagoranovic_at_gmail.com>> wrote:
>
> Hello All,
>
> I am trying to use Tcl Forces in NAMD to implement multiple
> constraints to dihedral angles for 4 residues. For each residue, I
> have written a tcl forces script which constrains phi and psi,
> based on the one discussed in the manual. The idea is to implement
> all 4 scripts sequentially in NAMD as follows:
>
> tclforces on
> tclforcesscript cons196.tcl
> tclforcesscript cons197.tcl
> tclforcesscript cons198.tcl
> tclforcesscript cons199.tcl
>
> According to the manual, these scripts should be implemented
> sequentially. However, looking at the energy in the MISC column,
> it seems that only the last script is being implemented. For
> example, the above case and the following case have the same output
>
> tclforces on
> #tclforcesscript cons196.tcl
> #tclforcesscript cons197.tcl
> #tclforcesscript cons198.tcl
> tclforcesscript cons199.tcl
>
> I also tried to include a line such as puts "hello world"
> in each script, and NAMD outputs hello world only once, not 4 times.
>
> I have attached one of the scripts in this email. The rest of the
> scripts are similar, except for the definition of the atom ids.
>
> Can someone please explain what is it that I am doing wrong here ?
> And how can I know for sure that all 4 scripts are being executed
> by NAMD ?
>
> Thank you
>
> -Maria
>
> --
> Maria G.
> Technical University of Denmark
> Copenhagen
>
>
>
>
> --
> Maria G.
> Technical University of Denmark
> Copenhagen
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