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

From: Norman Geist (norman.geist_at_uni-greifswald.de)
Date: Thu May 08 2014 - 01:54:10 CDT

Thanks, I solved my problem which afterwards seemed to be related to another
issue.

 

Norman Geist.

 

Von: owner-namd-l_at_ks.uiuc.edu [mailto:owner-namd-l_at_ks.uiuc.edu] Im Auftrag
von Maxim Belkin
Gesendet: Mittwoch, 7. Mai 2014 23:15
An: Norman Geist
Cc: Namd Mailing List
Betreff: Re: namd-l: TclForces wrapmode FATAL ERROR: Setting parameter
wrapmode from script failed

 

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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