Re: [AMBER] constant pH error

From: Cruzeiro,Vinicius Wilian D <>
Date: Thu, 17 Sep 2020 15:05:19 +0000

Hello Santo,

Could you show your CPIN file that is failing?


Vinícius Wilian D Cruzeiro

PhD Candidate
Department of Chemistry, Physical Chemistry Division
University of Florida, United States

Voice: +1(352)846-1633<tel:+1(352)846-1633>

On Sep 16, 2020, at 8:18 PM, Kolattukudy P. Santo <> wrote:

[External Email]

Hello all
I defined and parameterized some new titratable residues in
explicit solvent for the cpHMD run. They running fine, but some combination
of them ( into oligomers ) giving me error
At line 167 of file constantph.F90 (unit = 23, file = 'jbl2.cpin')
Fortran runtime error: Cannot match namelist object name 0.083403
If A ,B,C are the residues, then A-B-C gives error, while A-B, B-C etc
work fine.
This is a strange error that I could not understand. Please advise, how to
resolve this.

Thanks a lot

KP Santo
Dr. Kolattukudy P. Santo
Post doctoral Associate
Department of Chemical and Biochemical Engineering
Rutgers, The State University of New Jersey
New Brunswick, New jersey
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Received on Thu Sep 17 2020 - 08:30:03 PDT
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