Try g-zipping your mdcrd and running it through ptraj that way. Ptraj can
pipe the coordinate files through gzip.
Consider in the future using netcdf format (ioutfm=1 in the sander/pmemd
mdin file). It is higher precision, faster to write and read, and much
smaller in size (comparable to a gzipped mdcrd, but slightly larger).
All the best,
Jason
On Wed, May 5, 2010 at 10:20 AM, Yunfen Wang <wangfen041237.163.com> wrote:
> Hi all,
> During my MD process, I have set a bit small number for ntpr, that is,
> ntpr = 100, ntwx = 100
> besides, my step is low , 0.5fs . So , my output is too large to analyse .
> In fact , that every 1000 steps the coordinates is written to file
> "mdcrd" is ok .
> So, anyone has suggestions dealing with it except for running the MD
> process oncemore .
> Thanks a lot!
> wang
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--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-4032
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Received on Wed May 05 2010 - 08:00:03 PDT
