Dear amber users,
I am trying to calculate binding energies using MMGBSA for a complex with
glycosaminoglycan and Mg2+.
I keep running into the error,
CalcError: /users/work/czarek/amber16/bin/sander failed with prmtop
complex.top!
Error occured on rank 0.
Exiting. All files have been retained.
The input file for the MMGBSA.
Input file for GB/decomposition calculation
&general
startframe=1, endframe=10, interval=1,
verbose=2, keep_files=0,
/
&gb
igb=2,
/
&decomp
idecomp=2
/
the frcmod.MG file that I used for MD simulations
Mg2+ ion parameters
MASS
MG 24.3
NONBON
MG 1.5545 0.00295 MG
I am using AMBER 16 for MD calculations.
I would be thankful for any sort of help!
best regards
Urszula
--------------------------------------------
Urszula Uciechowska PhD
University of Gdansk
Department of Chemistry
Gdańsk, Poland
-----------------------------------------
Ta wiadomość została wysłana z serwera Uniwersytetu Gdańskiego
http://www.ug.edu.pl/
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Received on Wed May 30 2018 - 00:00:02 PDT
