tclforces: force not a vector

From: maria goranovic (mariagoranovic_at_gmail.com)
Date: Thu Jul 12 2007 - 01:53:57 CDT

While using a tclforces script to apply dihedral restraints, I get the
following error after about 85000 steps of dynamics.

#=============================================
WRITING COORDINATES TO DCD FILE AT STEP 87000
TCL: force not a vector
FATAL ERROR: force not a vector
    while executing
"addforce $id21 [vecscale $g5 $forcepsi]"
    (procedure "calcforces" line 78)
    invoked from within
"calcforces"
#==============================================

The constraint script is attached. The attempt is to constrain the dihedral
angles of the residues 19 and 197 to helical values.

There is some discussion in the mail archive about the "force not a vector"
error. What is confusing is why the error shows up only after 85000 steps,
and not from the very beginning of the simulation ?

Can someone please suggest a remedy ?

-Maria.

-- 
Maria G.
Technical University of Denmark
Copenhagen

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