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-- 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 <tasneemkausar12.gmail.com> 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 _______________________________________________ AMBER mailing list AMBER.ambermd.org http://lists.ambermd.org/mailman/listinfo/amber _______________________________________________ AMBER mailing list AMBER.ambermd.org http://lists.ambermd.org/mailman/listinfo/amberReceived on Mon Mar 12 2018 - 05:30:03 PDT