[gmx-users] re:re:desorting

[aneamtu at iasi.mednet.ro]

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?
Thanks,

Andrei



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