charmm36 ff requirement for gmx pdb2gmx #758
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amjjbonvin
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Jan 9, 2026
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May-be use instead: $MOLMOD_BIN/pdb_cap.py as the MOLMOD_BIN variable points to the directory with all the scripts on nmrbox. We use it for other scripts.
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And for copying the charmm36 ff directory into the current directory :
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amjjbonvin
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Jan 10, 2026
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Added a note to indicate that the charmm36-jul2022.ff/ folder must be present in the working directory before running gmx pdb2gmx, and that GROMACS will prompt to select it as option 1.