Hello Dulal,
You have more titratable residues than the default limit. Amber22 has a solution for this that lets you control the limits from your CPIN file. Since you are probably using an older version, you will need to edit the limits at the top of your constantph.F90 file and recompile Amber.
I hope this helps,
Best,
Vinícius Wilian D. Cruzeiro, PhD
Postdoctoral Researcher
Department of Chemistry
Stanford University
Twitter: .vwcruzeiro
________________________________
From: Dulal Mondal via AMBER <amber.ambermd.org>
Sent: Friday, October 14, 2022 10:55 PM
To: amber.ambermd.org <amber.ambermd.org>
Subject: [AMBER] CpHMD and Umbrella sampling
Dear Users,
I am running a CpHMD simulation in explicit solvent. At pH 7.0 I am running
Umbrella Sampling.
I found the following errors.
"At line 167 of file constantph.F90 (unit = 23, file = 'prod50.cpin')
Fortran runtime error: Repeat count too large for namelist object
chrgdat".
The "cpin" file are attached
Thanking you
with regards,
Dulal Modal
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Received on Sat Oct 15 2022 - 12:00:02 PDT
