Hi,
With cpptraj you can pick specific frames from your input trajectory
to write to your output trajectory with the 'onlyframes' keyword. For
example, to only write frames 10, 18, and 27:
trajin input.nc
trajout output.rst7 restart onlyframes 10,18,27
However, as Ben said there will not be any velocity information in
these files, just coordinates, so if you do use them as a restarts for
MD ensure that irest=0 and ntx=1 so that a velocity distribution
appropriate for your temperature (temp0) is generated.
-Dan
On Tue, Mar 19, 2013 at 12:25 AM, Sindrila Dutta banik
<sindrila.duttabanik.yahoo.com> wrote:
> Dear all,
> I have a trajectory file. Now I want to save a particular snapshot from the trajectory and then use this as a input file for the further calculation. How can i same a particular frame from the trajectory. plz let me know.
> with best regards
> sindrila
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--
-------------------------
Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 201
Salt Lake City, UT 84112-5820
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652
(801) 585-9119 (Fax)
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Received on Tue Mar 19 2013 - 13:30:03 PDT
