How can I diagnose/fix the PQR parsing error? Are there tools to validate PQR files? Are the deprecated ION keyword warnings relevant?

20 May 2025 0 4K Report

I am performing MMPBSA calculations using g_mmpbsa (GROMACS 5.1.2). The job starts without any initial errors, but after few hours of runtime, it fails with an error, Kindly help me to fix this error

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