[AMBER] Derive charge of multiple molecules

From: sunita gupta <sunita.bio.gmail.com>
Date: Fri, 20 Jun 2014 00:08:45 +0530

Hello Everyone,

I want to do re-scoring of many docked complexes (pdb), for which I need to
make .prm and .crd files. As, it is not possible to process every ligand
individually, I need any method by which I can make prep and frcmod files
of all the ligands using antechamber with AM1-BCC charge method and without
specifying net chagre (-nc), as every ligand has different net charge.

If, I am using .mol2 files, made using babel (Gastieger charge method), it
is giving error, and files are not made.

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Received on Thu Jun 19 2014 - 12:00:03 PDT
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