On Fri, Oct 13, 2023, MD MUZAFFAR UR REHMAN via AMBER wrote:
>"> LIG1 = loadpdb _GMXMMPBSA_LIG_F1.pdb
>Creating new UNIT for residue: LIG sequence: 900
>Created a new atom named: O1 within residue: .R<LIG 900>
It looks like you have not created a unit named "LIG" that matches what is
in your PDB file. Note that "LIG" is a general name for an unspecified
ligand -- you need to create and load a unit in order for tleap to know how
to handle it.
See Tutorial 2.1 at the Amber web site for basic instructions here.
...dac
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Received on Thu Oct 19 2023 - 09:00:03 PDT
