Re: Problems with using multiple Tclforces scripts sequentially

From: Victor Ovchinnikov (ovchinnv_at_mit.edu)
Date: Wed Jul 11 2007 - 11:09:27 CDT

My understanding is that the calcforces procedure should be implemented
only once. It would seem that each of the files you are listing has its
own calcforces. Why don't you just combine the four scripts into one?
Victor

On Wed, 2007-07-11 at 16:14 +0200, maria goranovic wrote:
> 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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