/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//
//&general//
// use_sander=1,verbose=1,keep_files=0,interval=1,//
/////
//&gb//
// 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
