From: Leonardo Herrera (ldhz04_at_yahoo.com.mx)
Date: Wed Jun 02 2010 - 17:37:57 CDT
Hi somebody
Can anybody help me?
I added a harminic restraint on two atoms three times in one tclforcesscript in my protein during simulation. But I have an error when I am running my simulation. the error is:
------------- Processor 0 Exiting: Called CmiAbort ------------
Reason: FATAL ERROR: wrong # args
while executing
"et retval {}"
(procedure "vecnorm" line 7)
invoked from within
"vecnorm $r12"
(procedure "calcforces" line 13)
invoked from within
"calcforces"
Charm++ fatal error:
FATAL ERROR: wrong # args
while executing
"et retval {}"
(procedure "vecnorm" line 7)
invoked from within
"vecnorm $r12"
(procedure "calcforces" line 13)
invoked from within
"calcforces"
and my tclscript is
set k 100.00
set r0 2.15
set count 0
set atoms1($count) 983
set atoms2($count) 9232
incr count
set atoms1($count) 1626
set atoms2($count) 9232
incr count
set atoms1($count) 6794
set atoms2($count) 9232
incr count
for {set i 0} {$i < $count} {incr i} {
addatom $atoms1($i)
addatom $atoms2($i)
}
print "tclfprces action"
proc calcforces {} {
global k r0 atoms1 atoms2 count
loadcoords p
for {set j 0} {$j < $count} {incr j} {
set r12 [vecsub $p($atoms1($j)) $p($atoms2($j))]
set r [veclength $r12]
set n0 [vecnorm $r12]
set force [expr $k*($r-$r0)]
set f1 [vecscale $force $n0]
set f2 [vecscale -$force $n0]
addforce $atoms1($j) $f1
addforce $atoms2($j) $f2
}
}
# Ther is a definition of subroutine veclenght and vecnorm
# Returns: the vector length
proc veclength {v} {
set retval 0
foreach term $v {
set retval [expr $retval + $term * $term ]
}
return [expr sqrt($retval)]
}
# Returns: the normal vector
proc vecnorm {v} {
set sum 0
foreach term $v {
set sum [expr $sum + $term*$term]
}
set sum [expr sqrt($sum)]
et retval {}
foreach term $v {
lappend retval [expr $term / $sum]
}
return $retval
}
thanks in advance
MenB Leonardo David Herrera Zúñiga POSGRADO EN QUÍMICA UAMI Biofisicoquímica Universidad Autonoma Metropolitana IztapalapaTel. +52 (55) 5804 4674 ldhz04_at_yahoo.com.mx
This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:54:11 CST