GROMACS 2020 version

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bta...@googlemail.com

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Dec 30, 2020, 9:39:22 PM12/30/20
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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

Is there a way to work around it?

Best,

Ben 

Nikhil Maroli

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Dec 31, 2020, 12:59:30 AM12/31/20
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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

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Dec 31, 2020, 10:49:03 AM12/31/20
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NO, he used newer version of gromacs "2020", but gmmpbsa not support it

Daniel Madulu SHADRACK

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Jan 8, 2021, 3:27:20 PM1/8/21
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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

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Jan 8, 2021, 3:37:10 PM1/8/21
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problem solved.
thanks

Hamid Mosaddeghi

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Jan 8, 2021, 4:53:03 PM1/8/21
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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


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