[gmx-users] tpr format

何斌 binhe at hustunique.com
Wed Feb 27 13:21:30 CET 2013

     I want to konw that if there is any difference between the tpr 
files generated by gromacs4.6 and the older version gromacs,such as 
        When I run myrun ,the error is:

Back Off! I just backed up 1.2.log to ./#1.2.log.2#
Reading file gmx_workload2.tpr, VERSION 4.0 (single precision)
Note: file tpx version 58, software tpx version 83

Converting input file with group cut-off scheme to the Verlet cut-off 

Converting switched or shifted interactions to a shifted potential 
(without force shift), this will lead to slightly different interaction 

Program mdrun, VERSION 4.6
Source code file: /home/shwzhou/gromacs/gromacs-4.6/src/kernel/runner.c, 
line: 741

Fatal error:
Will not convert old tpr files to the Verlet cut-off scheme with 
free-energy calculations or implicit solvent
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors

so ,if you can tell me how to solve this problem and the reason for this 
ps:I only have the tpr file ,so it is impossible to generate it use the 
new version gromacs.

beg for your help!

thanks a lot

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