Re: [ESPResSo-users] forcecap error

[Mrinal Kanti Bera]

Hi Axel,

I had installed both the versions 3.1.2 and 3.3 and somehow the older version was running the script. But after uninstalling 3.1.2 completely, I can run the script with 3.3 and now its running smoothly.

Thanks a lot!!

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

On Wed, Dec 17, 2014 at 9:54 AM, Axel Arnold <address@hidden> wrote:

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>