[AMBER] MMGB/PBSA ligand with lone pair

From: Katia Galentino <katia.galentino.etu.unistra.fr>
Date: Thu, 27 May 2021 10:55:37 +0200

/Dear Amber users/developers,/

I am trying to run MMGBSA calculation for a protein-ligand system, but I
get the following error in _MMPBSA_complex_gb.mdout.0 file:

/Extra-points options://
//     frameon =       0, chngmask=       0//
//Cannot use igb>0 (except igb=6) with extra-point force fields//

The input file I am using is the following:

/Input file for running GB7//
//   use_sander=1,verbose=1,keep_files=0,interval=1,//
//  igb=7, saltcon=0.150//

The version of Amber I am using is Amber 18.

I set radii=bondi to generate complex, receptor and ligand top files ,
in agreement with the GB model I chose (igb=7).

Is there a way to allow the MMGBSA calculation if in the ligand there is
the LP ?

I would really appreciate any suggestions.

Kind regards,

Katia Galentino

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Received on Thu May 27 2021 - 02:00:02 PDT
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