Hi,
There is currently no way to do this using cpptraj in one pass.
What you can do is trajout individual frames as restart files, and then in
a second cpptraj script, trajin each restart file in reverse numerical
order and trajout the combined reversed trajectory.
Hope this helps,
Christina
On Thu, Feb 13, 2014 at 5:51 AM, Hector A. Baldoni <hbaldoni.unsl.edu.ar>wrote:
> Dear Amber users,
>
> I did a tergetted MD from an state A->B writting its trajectory. However,
> I want to rewrite this trajectory from state B->A. I know both paths might
> not be strictly the same due to icteresis but how can i do it ussing
> cpptraj ? all suggestions would be wellcome.
>
> Regards,
> Hector
>
> --------------------------------------
> Dr. Hector A. Baldoni
> Area de Quimica General e Inorganica
> Universidad Nacional de San Luis
> Chacabuco 917 (D5700BWS)
> San Luis - Argentina
> hbaldoni at unsl dot edu dot ar
> Tel.:+54-(0)266-4520300 ext. 6157
> --------------------------------------
>
>
> _______________________________________________
> 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
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Received on Thu Feb 13 2014 - 08:00:03 PST
