ztimol
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ztimol
Hi, Ah of course - I really should have realised that was the issue. Will port over to gromacs to give it a try at some point. Thanks a lot...
_> sorry maybe I missed something, but this looked like a single replica calculation, or was it actually replica-exchange? PBMetaD works in single replica_ Apologies for the delayed response. I'm...
In PDB files I believe the res id needs to be an integer. Is this possibly the same for PSF files?