GROMACS 2020 version

[bta...@googlemail.com]

Dear All, 

I have generated a simulation with GROMACS 2020, however when I tried to use g_mmpbsa, this is the error: 

Program g_mmpbsa, VERSION 5.1.2

Source code file: /home/rajendra/software/gromacs_source/gromacs-5.1.2/src/gromacs/fileio/tpxio.c, line: 3345

Fatal error:

reading tpx file (topol.tpr) version 119 with version 103 program

For more information and tips for troubleshooting, please check the GROMACS

website at http://www.gromacs.org/Documentation/Errors

Is there a way to work around it?

Best,

Ben 

[Nikhil Maroli]

You are using older version of gromacs for the file that generated with recent version. Create tpr file with the gromacs version you need.

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[h.mosa...@gmail.com]

NO, he used newer version of gromacs "2020", but gmmpbsa not support it

[Daniel Madulu SHADRACK]

Dear All,

I have a problem. I working with gmx version 2018. I did my MD calculations and now I want to do mmpbsa, however, I am facing this challenge and error below. I have tried to fix it by putting the force field folder in the same location but not successful. Please help.

Program:     g_mmpbsa, VERSION 5.1.2
Source file: src/gromacs/utility/datafilefinder.cpp (line 210)
Function:    std::string gmx::DataFileFinder::findFile(const gmx::DataFileOptions&) const

System I/O error:
Library file 'residuetypes.dat' not found in current dir nor in the default
directories.
The following paths were searched:
  /home/daniel/Desktop/MALARIA_P2/mmpbsa-menico (current dir)

/home/rajendra/software/gromacs_install/gmx512_static_woTNG/share/gromacs/top
(default)
You can set additional directories to search with the GMXLIB path variable.

Daniel

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Regards,              

Daniel M SHADRACK,

 
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FOR GOD LET US DO MUCH, QUICK AND WELL..

                                          St. Gaspar Del Bufalo

[Daniel Madulu SHADRACK]

problem solved.

thanks

[Hamid Mosaddeghi]

Very simple, Copy residuetypes.dat file from top directory of gromacs to your working directory.

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Best Regards

Hamid Mosaddeghi

PhD of Physical Chemistry