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The specification of the PSF format that the MDAnalysis PSFParser implements says that the header line starts with PSF. It may contain other "flags" such as "CMAP", "EXT" (or From our current perspective, VMD AutoPSF produced an incorrectly formatted PSF file. Do you have any indication that the VMD AutoPSF produces correct PSF files that are readable by other tools (which ones?)? You can try to manually fix the header line in your file by rewriting it in a text editor to |
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I generated a PSF file with the VMD AutoPSF plugin, and I am receiving the following error. Could anyone please let me know how to resolve this? Thank you very much.
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