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 Sun Mar 11 2018 - 23:00:03 PDT
