Re: [AMBER] Cphstats unable to read cpin

From: Cruzeiro, Vinicius <vcruzeiro.UCSD.EDU>
Date: Mon, 26 Jul 2021 06:30:18 +0000

CPIN seems fine. Could you please send me your CPOUT file as well so I can attempt to reproduce your issue locally?

Best,

VinŪcius Wilian D. Cruzeiro, PhD
Postdoctoral Researcher
San Diego Supercomputer Center
Department of Chemistry and Biochemistry
University of California, San Diego
Voice: +1(858)246-5584
Twitter: .vwcruzeiro
________________________________
From: Matthew Guberman-Pfeffer <matthew.guberman-pfeffer.uconn.edu>
Sent: Sunday, July 25, 2021 8:50 PM
To: AMBER Mailing List <amber.ambermd.org>
Subject: [AMBER] Cphstats unable to read cpin

Dear Amber Community,

Iím running constant pH simulations with a large number (~100) titratable residues. Cphstats complains that the associated cpin file canít be parsed. When I look at constants.h, I see that TITR_RES_C 200, causing me to think that the large number of residues is not the issue. Iíve attached the cpin file to this message. Iíd greatly appreciate advice on how to fix this issue.


Best,
Matthew
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Received on Mon Jul 26 2021 - 00:00:02 PDT
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