Re: [AMBER] Fw: covalent molecule and modified residue parameters

From: David A Case <>
Date: Thu, 3 Sep 2020 16:29:03 -0400

On Thu, Sep 03, 2020, Sarah Jane wrote:
> > loadmol2 HAR.mol2
       Loading Mol2 file: ./HAR.mol2
       Reading MOLECULE named UNK

Look at the second line of your HAR.mol2 file: it says the the name of
the unit is "UNK". See if changing that to "HAR" helps.

Note that if you type "help loadMol2" in tleap, it gives a different
syntax than the one you use above. I'd suggest following the help

> seq = sequence {ACE HAR NHE}
> Error: sequence: Illegal UNIT named: HAR

Before you do this, use the "desc" command to see what is in the HAR

...good luck....dac

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Received on Thu Sep 03 2020 - 13:30:02 PDT
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