namd 2.9 Replica Exchange with colvar

From: Ada Zhan (zyqfrog10_at_msn.com)
Date: Mon Nov 05 2012 - 13:11:30 CST

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Hi there,

I tried this new function in namd 2.9.
It works for many steps until the following message:

TCL: expected integer but got ""
FATAL ERROR: expected integer but got ""
    while executing
"format "$restart_root.tcl" """
    ("while" body line 69)
    invoked from within
"while {$i_run < $num_runs} {

  run $steps_per_run
  save_array
  incr i_step $steps_per_run
  set TEMP $saved_array(TEMP)
  set POTENTIAL [expr $save..."
    (file "~/NAMD_2.9_Source/lib/replica/replica.namd" line 98)
    invoked from within
"source ~/NAMD_2.9_Source/lib/replica/replica.namd "
    invoked from within
"if { ! [catch numPes] } { source ~/NAMD_2.9_Source/lib/replica/replica.namd }"

=====
I checked the replica.namd script. The error happens at the line :

set rfile [open [format "$restart_root.tcl" ""] "w"]

====
There is indeed a "" after "format ...". But what integer should be expected here ? Is that a bug in this script?

Thanks, all!
-Ada

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