Thanks, Vinicius. Below is a link to the cpout file. It’s very large, so I’ve provided a Dropbox link instead of attaching it directly to this message.
https://www.dropbox.com/s/2f7mm5wrz77u319/prot_wic.cpout?dl=0 <
https://www.dropbox.com/s/2f7mm5wrz77u319/prot_wic.cpout?dl=0>
Best,
Matthew
> On Jul 26, 2021, at 2:30 AM, Cruzeiro, Vinicius <vcruzeiro.UCSD.EDU> wrote:
>
> *Message sent from a system outside of UConn.*
>
>
> CPIN seems fine. Could you please send me your CPOUT file as well so I can attempt to reproduce your issue locally?
>
> Best,
>
> Vinícius 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,
>
> I’m running constant pH simulations with a large number (~100) titratable residues. Cphstats complains that the associated cpin file can’t 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. I’ve attached the cpin file to this message. I’d greatly appreciate advice on how to fix this issue.
>
>
> Best,
> Matthew
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Received on Mon Jul 26 2021 - 04:30:02 PDT
