[gmx-users] md simulation of oil hydrocarbon / L-OPLS

Justin Lemkul jalemkul at vt.edu
Tue May 29 21:01:20 CEST 2018

On 5/29/18 2:50 PM, Atila Petrosian wrote:
> I did what was in README for octane molecule, but:
> Fatal error:
> Residue 'LIG' not found in residue topology database.

Your input coordinates use a generic name (that most model-building 
programs use) that pdb2gmx doesn't recognize. Rename appropriately 
according to what the .rtp file wants.



Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

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