[ESPResSo-users] forcecap error

[Mrinal Kanti Bera]

Hi All,

I am trying to run fist sample code provided in the Espresso User's guide. While running the script I am getting the follwoing errors:

t=0.0 E=23677443409036184.0

unknown interaction type "forcecap"

    while executing

"inter forcecap $cap"

    ("for" body line 3)

    invoked from within

"for {set cap 20} {$cap <200} {incr cap 20} {

puts "t=[setmd time] E=[analyze energy total]"

inter forcecap $cap; integrate $integ_steps

}"

    (file "first.tcl" line 40)

Please let me know what is wrong in the attached script.

Thanks,

Mrinal

 

MRINAL KANTI BERA
Post Doctoral Researcher

Chemical Sciences and Engineering Division

Argonne National Laboratory

9700 S. Cass Avenue 

Bldg 200 Room M125

Argonne, IL 60439

Phone: (630)-252-3653

first.tcl
Description: Tcl script