GROMACS version:2020.3
GROMACS modification: No
Hello
I want to run MMPBSA on Gromacs 2020.3 but I got the fatal error in reading tpx file due to incompatible between MMPBSA and Gromacs version while I did not have this error on Gromacs2018. how can I convert od modify my tpx file to analysis MMPBSA on this version of Gromacs.
thanks for helping me in this issue
You need to re-generate the .tpr file with the old version of GROMACS. The developer of g_mmpbsa does not keep the code up to date with modern GROMACS versions.
Hi
thanks for your comment. I converted tpr file command “gmx convert-tpr” with the Gromacs version which is compatible with MMPBSA but I got this error"fatal Error: reading tpx file(md_0_1.tpr) version 116 with version 83 program" what should I do?
You need to completely regenerate the .tpr file using grompp from the same version as the MM/PBSA utility, which appears to be 4.6.7.
In the future, please paste text from the terminal; screenshots are very hard to read.
version 5.1 will support gmx_mmmpbsa