[gmx-users] extend md with tpbconv and sort/shuffle

spitaleri.andrea at hsr.it spitaleri.andrea at hsr.it
Tue Jan 10 21:22:44 CET 2006

a quick question. I have a file.trr from a MD, using a file.tpr
generated by grompp with option -sort -shuffle. Since I want extend my
MD for other 2ns, I used tpbconv -s -f -o file1.tpr -extend 2000. Once I
get the new file1.trr from the new MD, do I need to deshuffle before to
use trjcat in order to concatenate with the previous one? In few words,
the new file1.tpr is is still shuffled and sorted?



Andrea Spitaleri 
Dulbecco Telethon Institute 
c/o DIBIT Scientific Institute
Biomolecular NMR, 1B4
Via Olgettina 58
20132 Milano (Italy)

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