Dear amber community,
I'm using tleap to create prmtop files from original.mol2 and from
reordered.mol2 which are the same molecule but with a different atom order.
Since the bonding is the same, I expect all the bonding-related variables
in the created prmtops to be exactly the same. However the prmtops have
different NNB values! I'd appreciate it if you could take a look at the
attached files and let me know if you see why this is happening.
Thanks,
Ali Morshedifard
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Received on Thu Aug 04 2022 - 13:34:55 PDT
