[gmx-users] How to generate a new .tpr file?

David spoel at xray.bmc.uu.se
Thu Nov 28 10:01:21 CET 2002

On Thu, 2002-11-28 at 10:28, Anu Tervo wrote:
> Hey folks,
> I need a quick help for my problem and I wish some of you could help me
> with this. The data from MD simulation had to be moved from one computer
> into another, and that caused corruption of binary .tpr file. Is there any
> way to form a new .tpr file from .trr file etc. without the original
> corrupted .tpr file so that no data will be missing and the whole MD
> simulation studies wouldn't be needed to do from the beginning?
> Unfortunately it is impossible to use the computer used to generate all
> the data now. 
tpr files are portable. If you have the original input files you can
remake a tpr file. You could also use the trr file to get the
coordinates fomr the first step, and the velocities if you saved those.
>     -Anu
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Groeten, David.
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://zorn.bmc.uu.se/~spoel

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