Re: pump / force application

From: Arturas (
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: Jrme Hnin <> To: Arturas <> Cc: Namd List <>; Axel Kohlmeyer <> 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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