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

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

20 May 2025 3,897 0 View