Re: TclForces wrapmode FATAL ERROR: Setting parameter wrapmode from script failed

From: Maxim Belkin (mbelkin_at_ks.uiuc.edu)
Date: Wed May 07 2014 - 16:15:22 CDT

Hi Norman,

wrapmode exists in tclbc, not in tclforces.

since getbond returns just a number, you can't do much about it.
I think it's easier to write a small proc that finds the 'right' distance between two atoms manually.
 
Maxim

On May 6, 2014, at 5:49 AM, Norman Geist <norman.geist_at_uni-greifswald.de> wrote:

> Hi experts,
>
> does somebody know how „wrapmode“ is supposed to be used within TclForces calforces() procedure? I tried various ways (within calcforces, out of calcforces) and all fail with:
>
> TCL: Setting parameter wrapmode to nearest
> FATAL ERROR: Setting parameter wrapmode from script failed
>
> Otherwise, how to treat distances returned by “getbond” in TclForces periodically?
>
> Thanks in advance
>
> Norman Geist
>
>
>
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