From: snoze pa (snoze.pa_at_gmail.com)
Date: Fri Aug 07 2009 - 14:47:18 CDT
Thank you Dav and Gianluca. You are right, it can be used only with
PME calculation which is only possible with water box not with water
sphere.
Regards
s
On Fri, Aug 7, 2009 at 2:06 PM, Giacomo Fiorin<gfiorin_at_seas.upenn.edu> wrote:
> This is because FFTs are used only in association with Particle Mesh
> Ewald (PME), which implies the presence of periodic boundary
> conditions.
>
> Giacomo
>
> ---- ----
> Giacomo Fiorin
> Center for Molecular Modeling at
> University of Pennsylvania
> 231 S 34th Street, Philadelphia, PA 19104-6323
> phone: (+1)-215-573-4773
> fax: (+1)-215-573-6233
> mobile: (+1)-267-324-7676
> mail: giacomo.fiorin_<at>_gmail.com
> web: http://www.cmm.upenn.edu/
> ---- ----
>
>
>
> On Fri, Aug 7, 2009 at 12:17 PM, snoze pa<snoze.pa_at_gmail.com> wrote:
>> Dear NAMD users,
>>
>> Just a quick question about the NAMD FFTW calculation. Why NAMD is
>> not creating FFTW_NAMD*.txt file when we use water in sphere while it
>> creates a FFTW_NAMD file when we use water in box. Any comments?
>>
>> Thank you
>>
>> s
>>
>>
>
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