Problems with using multiple Tclforces scripts sequentially

From: maria goranovic (mariagoranovic_at_gmail.com)
Date: Tue Jul 10 2007 - 12:46:48 CDT

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

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 05:20:25 CST