Dear Amber Users,
I am doing explicit Constant pH simulation of peptide using amber18
version. I am getting following error in production run step.
*At line 164 of file constantph.F90 (unit = 23, file = 'test-hip.cpin')*
*Fortran runtime error: Bad data for namelist object statene*
Earlier i used amber16 for the similar type of calculation and didn't find
any error in production run.
Then I compared the cpin files generated by both the amber version and
found that the last 2nd and 3rd lines are different in both the files. Now
i am not sure which one is correct as STATENE in different. When I removed
below line from cpin file generated by amber18 , the production run is
going fine.
*PKA_CORR=7.1000,0.6000,0.0000,*
I wanted to know where is the problem ? Is there any information/reference
available about the file format of cpin/keyword used.
The output is as follows
*amber18*
&CNSTPH
CHRGDAT=-0.3479,0.2747,-0.1354,0.1212,-0.0414,0.081,0.081,-0.0012,-0.1513,
0.3866,-0.017,0.2681,-0.1718,0.3911,-0.1141,0.2317,0.7341,-0.5894,-0.3479,
0.2747,-0.1354,0.1212,-0.111,0.0402,0.0402,-0.0266,-0.3811,0.3649,0.2057,
0.1392,-0.5727,0.0,0.1292,0.1147,0.7341,-0.5894,-0.3479,0.2747,-0.1354,0.1212,
-0.1012,0.0367,0.0367,0.1868,-0.5432,0.0,0.1635,0.1435,-0.2795,0.3339,-0.2207,
0.1862,0.7341,-0.5894,
PROTCNT=2,1,1,
RESNAME='System: Unknown','Residue: HIP 39','Residue: HIP 47',
'Residue: HIP 55','Residue: HIP 63','Residue: HIP 74','Residue: HIP 89',
RESSTATE=0,0,0,0,0,0,
STATEINF(0)%FIRST_ATOM=535, STATEINF(0)%FIRST_CHARGE=0,
STATEINF(0)%FIRST_STATE=0, STATEINF(0)%NUM_ATOMS=18,
STATEINF(0)%NUM_STATES=3,
STATEINF(1)%FIRST_ATOM=636, STATEINF(1)%FIRST_CHARGE=0,
STATEINF(1)%FIRST_STATE=0, STATEINF(1)%NUM_ATOMS=18,
STATEINF(1)%NUM_STATES=3,
STATEINF(2)%FIRST_ATOM=737, STATEINF(2)%FIRST_CHARGE=0,
STATEINF(2)%FIRST_STATE=0, STATEINF(2)%NUM_ATOMS=18,
STATEINF(2)%NUM_STATES=3,
STATEINF(3)%FIRST_ATOM=838, STATEINF(3)%FIRST_CHARGE=0,
STATEINF(3)%FIRST_STATE=0, STATEINF(3)%NUM_ATOMS=18,
STATEINF(3)%NUM_STATES=3,
STATEINF(4)%FIRST_ATOM=960, STATEINF(4)%FIRST_CHARGE=0,
STATEINF(4)%FIRST_STATE=0, STATEINF(4)%NUM_ATOMS=18,
STATEINF(4)%NUM_STATES=3,
STATEINF(5)%FIRST_ATOM=1216, STATEINF(5)%FIRST_CHARGE=0,
STATEINF(5)%FIRST_STATE=0, STATEINF(5)%NUM_ATOMS=18,
STATEINF(5)%NUM_STATES=3,
STATENE=0.000000,-2.776410,-6.483630,
PKA_CORR=7.1000,0.6000,0.0000,
TRESCNT=6,CPHFIRST_SOL=1372, CPH_IGB=2, CPH_INTDIEL=1.0,
/
*and the output from amber16 is *
&CNSTPH
CHRGDAT=-0.3479,0.2747,-0.1354,0.1212,-0.0414,0.081,0.081,-0.0012,-0.1513,
0.3866,-0.017,0.2681,-0.1718,0.3911,-0.1141,0.2317,0.7341,-0.5894,-0.3479,
0.2747,-0.1354,0.1212,-0.111,0.0402,0.0402,-0.0266,-0.3811,0.3649,0.2057,
0.1392,-0.5727,0.0,0.1292,0.1147,0.7341,-0.5894,-0.3479,0.2747,-0.1354,0.1212,
-0.1012,0.0367,0.0367,0.1868,-0.5432,0.0,0.1635,0.1435,-0.2795,0.3339,-0.2207,
0.1862,0.7341,-0.5894,
PROTCNT=2,1,1,
RESNAME='System: Unknown','Residue: HIP 39','Residue: HIP 47',
'Residue: HIP 55','Residue: HIP 63','Residue: HIP 74','Residue: HIP 89',
RESSTATE=0,0,0,0,0,0,
STATEINF(0)%FIRST_ATOM=535, STATEINF(0)%FIRST_CHARGE=0,
STATEINF(0)%FIRST_STATE=0, STATEINF(0)%NUM_ATOMS=18,
STATEINF(0)%NUM_STATES=3,
STATEINF(1)%FIRST_ATOM=636, STATEINF(1)%FIRST_CHARGE=0,
STATEINF(1)%FIRST_STATE=0, STATEINF(1)%NUM_ATOMS=18,
STATEINF(1)%NUM_STATES=3,
STATEINF(2)%FIRST_ATOM=737, STATEINF(2)%FIRST_CHARGE=0,
STATEINF(2)%FIRST_STATE=0, STATEINF(2)%NUM_ATOMS=18,
STATEINF(2)%NUM_STATES=3,
STATEINF(3)%FIRST_ATOM=838, STATEINF(3)%FIRST_CHARGE=0,
STATEINF(3)%FIRST_STATE=0, STATEINF(3)%NUM_ATOMS=18,
STATEINF(3)%NUM_STATES=3,
STATEINF(4)%FIRST_ATOM=960, STATEINF(4)%FIRST_CHARGE=0,
STATEINF(4)%FIRST_STATE=0, STATEINF(4)%NUM_ATOMS=18,
STATEINF(4)%NUM_STATES=3,
STATEINF(5)%FIRST_ATOM=1216, STATEINF(5)%FIRST_CHARGE=0,
STATEINF(5)%FIRST_STATE=0, STATEINF(5)%NUM_ATOMS=18,
STATEINF(5)%NUM_STATES=3,
STATENE=0,-11.7115914534,-16.2435974337,
TRESCNT=6,CPHFIRST_SOL=1372, CPH_IGB=2, CPH_INTDIEL=1.0,
/
Thanks a lot.....
Manju Kumari
N-PDF
IIT Madras, India
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Received on Fri Dec 21 2018 - 04:00:02 PST
