Re: [AMBER] Amber prmtop and inpcrd of complex file with a water molecular cutoff

From: David A Case <>
Date: Tue, 7 Jul 2020 13:56:07 -0400

On Tue, Jul 07, 2020, 辛志宏 wrote:

>> loadoff MFA.lib (ligand)

Was there any error message at this step?

>Creating new UNIT for residue: MFA sequence: 1
>Created a new atom named: C1 within residue: .R<MFA 1>

This means either that there is an atom named C1 in the MFA residue in
the pdb file which is not present in the MFA.lib file. It could be
there is an atom mismatch between .pdb and .lib, or that the MFA.lib
file was not properly loaded. Look carefully at the entire leap.log
file. Use the "list" command before the loadpdb command to check that
the MFA unit is actually loaded.


AMBER mailing list
Received on Tue Jul 07 2020 - 11:00:05 PDT
Custom Search