From: Arturas (in_ubique_at_yahoo.com)
Date: Thu Apr 11 2013 - 09:14:31 CDT
Thanks Jerome,
I will prepare small system example as mine is huge.
Aside TclBC; would grid approach be more efficient for large systems?
Best
Art
________________________________
From: Jérôme Hénin <jerome.henin_at_ibpc.fr>
To: Arturas <in_ubique_at_yahoo.com>
Cc: Namd List <namd-l_at_ks.uiuc.edu>; Axel Kohlmeyer <akohlmey_at_gmail.com>
Sent: Thursday, April 11, 2013 8:38 AM
Subject: Re: namd-l: pump / force application
> #1) TclForce: using TclForce I'm getting not wrapped coordinates;
> looks like coordinate just propagate from initial positions
Okay, that would be the expected result.
> #2) TclBC: wrapping gives me absolutely different coordinates from
> the input - so I can not control the location of "pump". I tried all
> 4 'wrapmode <>' types under tclBC and coordinates were the same.
>
> Any hints ?
This reflects either a problem with your input, or a bug in the code. Since this is a well-proven part of the code, a bug is unlikely, but can never be excluded. You could write the simplest possible input that demonstrates this behavior, and send it to the list.
J
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