Hi,
In addition to what Christina said, be aware that unless you are using
a netcdf trajectory with velocities (or you use the mdvel keyword and
a trajectory containing velocity info) the restart will only have
coordinates.
-Dan
On Thu, Apr 16, 2015 at 8:27 AM, Christina Bergonzo <cbergonzo.gmail.com> wrote:
> 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
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>>
>
>
>
> --
> ---------------------------------------------------------------------------------------
> 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
> ---------------------------------------------------------------------------------------
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> http://lists.ambermd.org/mailman/listinfo/amber
--
-------------------------
Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 307
Salt Lake City, UT 84112-5820
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652
(801) 585-6208 (Fax)
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Received on Thu Apr 16 2015 - 08:00:03 PDT
