Re: [AMBER] Problem with cphstat

From: Eric Lang <>
Date: Mon, 12 Mar 2018 12:14:15 +0000

Hi Tasneem,

Did you also change the following lines with your new values in some of the files (for example in ./AmberTools/src/etc/calcpka.F90)?

   integer, parameter :: STATEINF_FLD_C = 5

   integer, parameter :: TITR_RES_C = 50

   integer, parameter :: TITR_STATES_C = 200

   integer, parameter :: ATOM_CHRG_C = 1000

Did you recompile everything?

If you have done all of this, could you also add the equil.cpin so we can have a look?



Eric Lang
BrisSynBio Postdoctoral Research Associate Modelling
Centre for Computational Chemistry
School of Chemistry - University of Bristol
Bristol BS8 1TS - United Kingdom
From: Tasneem Kausar <>
Sent: 12 March 2018 05:29
To: AMBER Mailing List
Subject: [AMBER] Problem with cphstat
Dear all
I have compiled the amber16 by modifying the following files
*./AmberTools/src/etc/calcpka.F90 *
*./AmberTools/src/pbsa/dynph.h *
*.**/AmberTools/src/cphstats/constants.h *
*./AmberTools/src/cphstats/parse_cpin.F90 *
*./AmberTools/src/gbnsr6/dynph.h *
*./AmberTools/src/sander/dynph.h *
I have made these changes in the above files
#define STATEINF_FLD_C 5
#define TITR_RES_C 200
#define TITR_STATES_C 800
#define ATOM_CHRG_C 4000
#define MAX_H_COUNT 4
#define FN_LEN 256
I have performed CpH MD using amber16. There are 55 titerable residues in
the protein. The tool works fine while simulation. But during analysis it
gives error:
cphstats -i equil.cpin pH_0/md1.cpout -o analysis/pH_0_calcpka.dat
--population analysis/pH_0_populations.dat
Error: Could not open or parse equil.cpin for reading!
Is there any problem in code.
Please resolve the issue
Thanks in advance
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Received on Mon Mar 12 2018 - 05:30:03 PDT
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