[gmx-users] re:re:desorting

aneamtu at iasi.mednet.ro aneamtu at iasi.mednet.ro
Mon Oct 31 13:43:48 CET 2005

Thanks for the reply

but I really need to desort the trajecories because my simulation is made of several runs. Every run was made with -sort and -shuffle option to gain performance by resorting the molecules according to their OX coordinate. Otherwise, becuse my molecules diffuse a lot in the course of the simulation, the performance will decrease over time. When I cat the trajectory files the order of molecules from one file do not correspond to ones in the others. This affects the trjconv option -nojump and other analysis tools like VMD trajectory smoothing.
Is there any solution to this problem?


Dr. Andrei Neamtu, M.D., Assistant Researcher
Dept. of Biophysiscs
University of Medicine and Pharmacy "Gr. T. Popa" Iasi

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