Hi,
You can use cpptraj to do this.
The Amber14 manual, page 502-505 details how to use trajin and trajout.
You'll want to use something like this, if you want for example frame 10:
$cpptraj << EOF
parm yourparm.parm7
trajin yourtraj.crd 10 10
trajout yourrst.rst restart
go
EOF
If you want to print multiple frames you can use the onlyframes command.
Hope this helps,
-Christina
On Thu, Apr 16, 2015 at 8:14 AM, <gepaula.web.de> wrote:
>
> Hello,
>
> i have run a md simulation over 5 ns and wrote out a crd file. Now i
> want to
> retrieve the restart-file of a single structure within that crd file.
> Can
> anyone tell me how i can do this ?
> Thank you very much in advance,
>
> Best regards,
> Paula
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
---------------------------------------------------------------------------------------
Christina Bergonzo, PhD
Postdoctoral Researcher
Department of Medicinal Chemistry, University of Utah
30 South 2000 East, Rm. 201
Salt Lake City, UT 84112-5820
Office: L.S. Skaggs Pharmacy Research Institute, Rm.4290
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652 / Fax: (801) 585-6208
---------------------------------------------------------------------------------------
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Apr 16 2015 - 07:30:03 PDT
