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Re: [ESPResSo-users] forcecap error
From: |
Axel Arnold |
Subject: |
Re: [ESPResSo-users] forcecap error |
Date: |
Wed, 17 Dec 2014 16:54:50 +0100 |
Hi,
Which version are you running? In older versions, we had separate force caps
like ljforcecap. You can try that, if it works, better get a current Espresso.
Best,
Axel
JP Dr. Axel Arnold
ICP, Universität Stuttgart
Allmandring 3
70569 Stuttgart
Email: address@hidden
Phone: +49 711 685 67609
> On 16 Dec 2014, at 23:12, Mrinal Kanti Bera <address@hidden> wrote:
>
> 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>