[AMBER] Different prmtop with reordered mol2 file

From: Ali Morshedi via AMBER <amber.ambermd.org>
Date: Tue, 19 Jul 2022 10:45:47 -0700

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.

Ali Morshedifard

AMBER mailing list

Received on Thu Aug 04 2022 - 13:34:55 PDT
Custom Search