[AMBER] Fortran error in constant pH MD

From: Paul Meister <meisterp.uwindsor.ca>
Date: Thu, 2 Jul 2020 12:28:56 -0400

Hello,

I'm trying to run constant pH REMD on a protein system following this
tutorial: http://jswails.wikidot.com/ph-remd. Everything worked up until
the point where I started running the equilibration step. After submission,
I get the following error message:
At line 174 of file constantph.F90 (unit = 18, file = 'sufs.cpin')
Fortran runtime error: Bad data for namelist object statene
Does anyone know why this error pops up? I tried searching this error in
the archive but didn't find a solution.

I generated the cpin file as directed in the tutorial and have attached it
to this message. I'm mostly interested in finding the pKa of the residues
His123, Lys226, and Cys367. For reference, I'm using Amber16 and the
version of cpinutil.py is 16.0. I also used igb=8 instead of igb=2 as
recommended for catalytic cysteine residues in some recent publications.

Thank you,

Paul
-- 
Paul Meister
B. Sc. Honours Biochemistry
Ph.D. Candidate in Biochemistry
Computational Enzymology Research Assistant



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Received on Thu Jul 02 2020 - 09:30:03 PDT
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