From: jing liang (jingliang2015_at_gmail.com)
Date: Sat Jun 27 2015 - 06:22:02 CDT
Hi,
I want to apply a force on certain atoms in my
system.
I wrote the following tcl lines within my namd input
script:
... additional lines for the setup of namd
dcdfreq 100
xstFreq 100
outputEnergies 100
################# TCL SCRIPT ############################
tclForces on
tclForcesScript {
proc calcforces {} {
loadcoords coords
loadmasses masses
print $coords(3433)
}
}
#####################################################
run 10000
I saw that example in:
http://www.ks.uiuc.edu/Research/namd/2.6/ug/node33.html#SECTION00096800000000000000
It should print the coordinates for the atom 3433 but instead it gives me
some errors (below). Am I using the
correct syntax for tcl? Actually, my goal is to apply a restraint force on
the center of mass, is there
some script available for that?
Thanks.
Errors I got:
TCL: can't read "coords(3433)": no such variable
FATAL ERROR: can't read "coords(3433)": no such variable
while executing
"print $coords(3433)"
(procedure "calcforces" line 5)
invoked from within
"calcforces"
------------- Processor 0 Exiting: Called CmiAbort ------------
Reason: FATAL ERROR: can't read "coords(3433)": no such variable
while executing
"print $coords(3433)"
(procedure "calcforces" line 5)
invoked from within
"calcforces"
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