Re: Problems with using multiple Tclforces scripts sequentially

From: maria goranovic (mariagoranovic_at_gmail.com)
Date: Wed Jul 11 2007 - 09:14:58 CDT

Well ... ... anybody please ???

Please pardon my impatience :)

-Maria

On 7/10/07, maria goranovic <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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