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

Yang Ye leafyoung81-group at yahoo.com
Wed Jan 11 16:06:58 CET 2006

spitaleri.andrea at hsr.it wrote:

>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?
Yes. You may use the new option in gmxcheck -s1 -s2 to compare the two 
tpr files.

>Andrea Spitaleri 
>Dulbecco Telethon Institute 
>c/o DIBIT Scientific Institute
>Biomolecular NMR, 1B4
>Via Olgettina 58
>20132 Milano (Italy)
>gmx-users mailing list
>gmx-users at gromacs.org
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Yang Ye
/Computational Biology Lab
School of Biological Sciences
Nanyang Technological University
Tel: 6316-2884

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