AMBER Archive (2009)

Subject: [AMBER] Atom types

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I'm loading on xleap a protein/ligand complex obtained from a docking simulation using AutoDock v.4.

When I do a check in xleap I get the following fatal errors:

WARNING: The unperturbed charge of the unit: -8.000000 is not zero.
FATAL: Atom .R<UNK 126>.A<C 1> does not have a type.
FATAL: Atom .R<UNK 126>.A<O 2> does not have a type.

The ligand is a simple unsaturated aliphatic aldehyde.

Any ideas how to resolve this problem would be greatly appreciated.

Many thanks in advance

George

• application/octet-stream attachment: complex.pdb

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• Previous message: Carina Backtorp: "[AMBER] RESP charges for Fe in heme"
• Next in thread: Ross Walker: "RE: [AMBER] Atom types"
• Reply: Ross Walker: "RE: [AMBER] Atom types"
• Reply: George Tzotzos: "RE: [AMBER] Atom types"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ]