Please post usage questions to gmx-users, not gmx-developers. I will CC this
reply to gmx-users and ask that the discussion continue there.
On 2/26/13 12:05 PM, 何斌 wrote:
Hi:
everyone.
I has got that the error:
///////////////////////////////////////////////////////////////////////////////////////////////////////
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 scheme
Converting switched or shifted interactions to a shifted potential (without
force shift), this will lead to slightly different interaction potentials
-------------------------------------------------------
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
-------------------------------------------------------
/////////////////////////////////////////////////////////////////////////////////////////////////////
what is more,I can not find the way to solve it in the error pages.
I have got the idea that I can wrtie an app to translate it to a newer version
,but I do not konw the binary structure of it.
so,if you can provide me a way to solve this problem or tell me how I can write
such an app to make it?
Why re-invent the wheel? Re-create the .tpr file by using a consistent version
of Gromacs.
-Justin
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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