Re: pump / force application

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: Jrme Hnin <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

This archive was generated by hypermail 2.1.6 : Wed Dec 31 2014 - 23:21:07 CST