From: Irene Newhouse (einew_at_hotmail.com)
Date: Thu Jul 19 2007 - 16:40:36 CDT
Thank you very much. I DID try a search, as I'm not that creative with my mistakes, but somehow I could just not find the right keywords to bring up that thread.
Irene
----------------------------------------
> Date: Thu, 19 Jul 2007 16:00:31 -0500
> From: petefred_at_ks.uiuc.edu
> To: einew_at_hotmail.com
> CC: namd-l_at_ks.uiuc.edu
> Subject: Re: namd-l: molecule leaves water box during md
>
> Hi Irene,
> please see earlier discussions on this subject, eg,
> http://www.ks.uiuc.edu/Research/namd/mailing_list/namd-l/3919.html
> Your molecule should be expected to diffuse during simulation; it will
> not be wrapped about a periodic boundary condition unless:
> a. you have wrapall on, and
> b. the entire chain leaves the box
>
> Peter
>
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