Hi
Here's the cpin file
&CNSTPH
CHRGDAT=-0.4157,0.2719,0.0341,0.0864,-0.1783,-0.0122,-
0.0122,0.7994,-0.8014,
-0.8014,0.0,0.5973,-0.5679,0.0,0.0,0.0,-0.4157,0.2719,0.
0341,0.0864,-0.0316,
0.0488,0.0488,0.6462,-0.5554,-0.6376,0.4747,0.5973,-0.5679,
0.0,0.0,0.0,-0.4157,
0.2719,0.0341,0.0864,-0.0316,0.0488,0.0488,0.6462,-0.5554,-
0.6376,0.0,0.5973,
-0.5679,0.4747,0.0,0.0,-0.4157,0.2719,0.0341,0.0864,-0.0316,0.0488,0.0488,
0.6462,-0.6376,-0.5554,0.0,0.5973,-0.5679,0.0,0.4747,0.0,-
0.4157,0.2719,0.0341,
0.0864,-0.0316,0.0488,0.0488,0.6462,-0.6376,-0.5554,0.0,0.
5973,-0.5679,0.0,0.0,
0.4747,-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,-0.4157,0.2719,0.0145,0.0779,-0.0398,-0.0173,-0.0173,
0.0136,-0.0425,-0.0425,0.8054,-0.8188,-0.8188,0.0,0.
5973,-0.5679,0.0,0.0,0.0,
-0.4157,0.2719,0.0145,0.0779,-0.0071,0.0256,0.0256,-0.0174,
0.043,0.043,0.6801,
-0.5838,-0.6511,0.4641,0.5973,-0.5679,0.0,0.0,0.0,-0.
4157,0.2719,0.0145,0.0779,
-0.0071,0.0256,0.0256,-0.0174,0.043,0.043,0.6801,-0.
5838,-0.6511,0.0,0.5973,
-0.5679,0.4641,0.0,0.0,-0.4157,0.2719,0.0145,0.0779,-0.0071,0.0256,0.0256,
-0.0174,0.043,0.043,0.6801,-0.6511,-0.5838,0.0,0.5973,-0.
5679,0.0,0.4641,0.0,
-0.4157,0.2719,0.0145,0.0779,-0.0071,0.0256,0.0256,-0.0174,
0.043,0.043,0.6801,
-0.6511,-0.5838,0.0,0.5973,-0.5679,0.0,0.0,0.4641,-0.3479,
0.2747,-0.24,0.1426,
-0.0094,0.0362,0.0362,0.0187,0.0103,0.0103,-0.0479,0.0621,0.0621,-0.0143,
0.1135,0.1135,-0.3854,0.34,0.34,0.34,0.7341,-0.5894,-0.3479,0.2747,-0.24,
0.1426,-0.10961,0.034,0.034,0.06612,0.01041,0.01041,-0.
03768,0.01155,0.01155,
0.32604,-0.03358,-0.03358,-1.03581,0.0,0.38604,0.38604,0.
7341,-0.5894,-0.4157,
0.2719,-0.0014,0.0876,-0.0152,0.0295,0.0295,-0.0011,-0.1906,0.1699,-0.2341,
0.1656,0.3226,-0.5579,0.3992,-0.2341,0.1656,-0.1906,0.1699,0.5973,-0.5679,
-0.4157,0.2719,-0.0014,0.0876,-0.0858,0.019,0.019,-0.
213,-0.103,0.132,-0.498,
0.132,0.777,-0.814,0.0,-0.498,0.132,-0.103,0.132,0.5973,
-0.5679,-0.4157,0.2719,
0.0213,0.1124,-0.1231,0.1112,0.1112,-0.3119,0.1933,0.5973,-0.5679,-0.4157,
0.2719,0.0213,0.1124,-0.3593,0.1122,0.1122,-0.8844,0.0,0.5973,-0.5679,
PROTCNT=0,1,1,1,1,2,1,1,0,1,1,1,1,3,2,1,0,1,0,
RESNAME='System: Unknown','Residue: AS4 7','Residue: HIP 14','Residue: GL4
22',
'Residue: GL4 23','Residue: LYS 28','Residue: TYR 29','Residue: AS4 36',
'Residue: GL4 38','Residue: AS4 43','Residue: TYR 46','Residue: TYR 49',
'Residue: AS4 61','Residue: CYS 64','Residue: GL4 65','Residue: TYR 67',
'Residue: AS4 76','Residue: TYR 77','Residue: HIP 81','Residue: LYS 84',
'Residue: HIP 85','Residue: HIP 87','Residue: TYR 94','Residue: GL4 100',
'Residue: LYS 102','Residue: HIP 108','Residue: HIP 112','Residue: GL4
127',
'Residue: GL4 132','Residue: GL4 133','Residue: GL4 135','Residue: TYR
136',
'Residue: GL4 138','Residue: HIP 140','Residue: GL4 149','Residue: HIP
152',
'Residue: HIP 153','Residue: HIP 165','Residue: AS4 166','Residue: AS4
175',
'Residue: AS4 178','Residue: AS4 182','Residue: LYS 185','Residue: GL4
189',
'Residue: TYR 199','Residue: TYR 204','Residue: AS4 205','Residue: LYS
207',
'Residue: AS4 209','Residue: GL4 219','Residue: AS4 222','Residue: HIP
223',
'Residue: TYR 224','Residue: GL4 226','Residue: LYS 229','Residue: AS4
238',
'Residue: TYR 242','Residue: AS4 243','Residue: GL4 250','Residue: LYS
251',
'Residue: TYR 263','Residue: TYR 264','Residue: GL4 270','Residue: TYR
273',
'Residue: TYR 281','Residue: TYR 282','Residue: GL4 284','Residue: CYS
295',
'Residue: TYR 302','Residue: AS4 310','Residue: AS4 311','Residue: GL4
315',
'Residue: AS4 317','Residue: LYS 329','Residue: AS4 334','Residue: TYR
339',
'Residue: AS4 340','Residue: LYS 344','Residue: LYS 345','Residue: AS4
350',
'Residue: TYR 354','Residue: AS4 357','Residue: HIP 358','Residue: GL4
360',
'Residue: AS4 365','Residue: AS4 371','Residue: TYR 376','Residue: GL4
381',
RESSTATE=0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,
0,0,0,0,0,0,0,0,0,0,
0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,
0,0,0,0,0,0,0,0,0,0,
0,0,0,0,0,0,0,0,0,0,0,0,0,
STATEINF(0)%FIRST_ATOM=88, STATEINF(0)%FIRST_CHARGE=0,
STATEINF(0)%FIRST_STATE=0, STATEINF(0)%NUM_ATOMS=16,
STATEINF(0)%NUM_STATES=5,
STATEINF(1)%FIRST_ATOM=201, STATEINF(1)%FIRST_CHARGE=80,
STATEINF(1)%FIRST_STATE=5, STATEINF(1)%NUM_ATOMS=18,
STATEINF(1)%NUM_STATES=3,
STATEINF(2)%FIRST_ATOM=322, STATEINF(2)%FIRST_CHARGE=134,
STATEINF(2)%FIRST_STATE=8, STATEINF(2)%NUM_ATOMS=19,
STATEINF(2)%NUM_STATES=5,
STATEINF(3)%FIRST_ATOM=341, STATEINF(3)%FIRST_CHARGE=134,
STATEINF(3)%FIRST_STATE=8, STATEINF(3)%NUM_ATOMS=19,
STATEINF(3)%NUM_STATES=5,
STATEINF(4)%FIRST_ATOM=424, STATEINF(4)%FIRST_CHARGE=229,
STATEINF(4)%FIRST_STATE=13, STATEINF(4)%NUM_ATOMS=22,
STATEINF(4)%NUM_STATES=2, STATEINF(5)%FIRST_ATOM=446,
STATEINF(5)%FIRST_CHARGE=273, STATEINF(5)%FIRST_STATE=15,
STATEINF(5)%NUM_ATOMS=21, STATEINF(5)%NUM_STATES=2,
STATEINF(6)%FIRST_ATOM=552, STATEINF(6)%FIRST_CHARGE=0,
STATEINF(6)%FIRST_STATE=0, STATEINF(6)%NUM_ATOMS=16,
STATEINF(6)%NUM_STATES=5,
STATEINF(7)%FIRST_ATOM=587, STATEINF(7)%FIRST_CHARGE=134,
STATEINF(7)%FIRST_STATE=8, STATEINF(7)%NUM_ATOMS=19,
STATEINF(7)%NUM_STATES=5,
STATEINF(8)%FIRST_ATOM=680, STATEINF(8)%FIRST_CHARGE=0,
STATEINF(8)%FIRST_STATE=0, STATEINF(8)%NUM_ATOMS=16,
STATEINF(8)%NUM_STATES=5,
STATEINF(9)%FIRST_ATOM=717, STATEINF(9)%FIRST_CHARGE=273,
STATEINF(9)%FIRST_STATE=15, STATEINF(9)%NUM_ATOMS=21,
STATEINF(9)%NUM_STATES=2, STATEINF(10)%FIRST_ATOM=776,
STATEINF(10)%FIRST_CHARGE=273, STATEINF(10)%FIRST_STATE=15,
STATEINF(10)%NUM_ATOMS=21, STATEINF(10)%NUM_STATES=2,
STATEINF(11)%FIRST_ATOM=956, STATEINF(11)%FIRST_CHARGE=0,
STATEINF(11)%FIRST_STATE=0, STATEINF(11)%NUM_ATOMS=16,
STATEINF(11)%NUM_STATES=5, STATEINF(12)%FIRST_ATOM=1006,
STATEINF(12)%FIRST_CHARGE=315, STATEINF(12)%FIRST_STATE=17,
STATEINF(12)%NUM_ATOMS=11, STATEINF(12)%NUM_STATES=2,
STATEINF(13)%FIRST_ATOM=1017, STATEINF(13)%FIRST_CHARGE=134,
STATEINF(13)%FIRST_STATE=8, STATEINF(13)%NUM_ATOMS=19,
STATEINF(13)%NUM_STATES=5, STATEINF(14)%FIRST_ATOM=1046,
STATEINF(14)%FIRST_CHARGE=273, STATEINF(14)%FIRST_STATE=15,
STATEINF(14)%NUM_ATOMS=21, STATEINF(14)%NUM_STATES=2,
STATEINF(15)%FIRST_ATOM=1173, STATEINF(15)%FIRST_CHARGE=0,
STATEINF(15)%FIRST_STATE=0, STATEINF(15)%NUM_ATOMS=16,
STATEINF(15)%NUM_STATES=5, STATEINF(16)%FIRST_ATOM=1189,
STATEINF(16)%FIRST_CHARGE=273, STATEINF(16)%FIRST_STATE=15,
STATEINF(16)%NUM_ATOMS=21, STATEINF(16)%NUM_STATES=2,
STATEINF(17)%FIRST_ATOM=1237, STATEINF(17)%FIRST_CHARGE=80,
STATEINF(17)%FIRST_STATE=5, STATEINF(17)%NUM_ATOMS=18,
STATEINF(17)%NUM_STATES=3, STATEINF(18)%FIRST_ATOM=1275,
STATEINF(18)%FIRST_CHARGE=229, STATEINF(18)%FIRST_STATE=13,
STATEINF(18)%NUM_ATOMS=22, STATEINF(18)%NUM_STATES=2,
STATEINF(19)%FIRST_ATOM=1297, STATEINF(19)%FIRST_CHARGE=80,
STATEINF(19)%FIRST_STATE=5, STATEINF(19)%NUM_ATOMS=18,
STATEINF(19)%NUM_STATES=3, STATEINF(20)%FIRST_ATOM=1322,
STATEINF(20)%FIRST_CHARGE=80, STATEINF(20)%FIRST_STATE=5,
STATEINF(20)%NUM_ATOMS=18, STATEINF(20)%NUM_STATES=3,
STATEINF(21)%FIRST_ATOM=1439, STATEINF(21)%FIRST_CHARGE=273,
STATEINF(21)%FIRST_STATE=15, STATEINF(21)%NUM_ATOMS=21,
STATEINF(21)%NUM_STATES=2, STATEINF(22)%FIRST_ATOM=1533,
STATEINF(22)%FIRST_CHARGE=134, STATEINF(22)%FIRST_STATE=8,
STATEINF(22)%NUM_ATOMS=19, STATEINF(22)%NUM_STATES=5,
STATEINF(23)%FIRST_ATOM=1571, STATEINF(23)%FIRST_CHARGE=229,
STATEINF(23)%FIRST_STATE=13, STATEINF(23)%NUM_ATOMS=22,
STATEINF(23)%NUM_STATES=2, STATEINF(24)%FIRST_ATOM=1674,
STATEINF(24)%FIRST_CHARGE=80, STATEINF(24)%FIRST_STATE=5,
STATEINF(24)%NUM_ATOMS=18, STATEINF(24)%NUM_STATES=3,
STATEINF(25)%FIRST_ATOM=1740, STATEINF(25)%FIRST_CHARGE=80,
STATEINF(25)%FIRST_STATE=5, STATEINF(25)%NUM_ATOMS=18,
STATEINF(25)%NUM_STATES=3, STATEINF(26)%FIRST_ATOM=1966,
STATEINF(26)%FIRST_CHARGE=134, STATEINF(26)%FIRST_STATE=8,
STATEINF(26)%NUM_ATOMS=19, STATEINF(26)%NUM_STATES=5,
STATEINF(27)%FIRST_ATOM=2034, STATEINF(27)%FIRST_CHARGE=134,
STATEINF(27)%FIRST_STATE=8, STATEINF(27)%NUM_ATOMS=19,
STATEINF(27)%NUM_STATES=5, STATEINF(28)%FIRST_ATOM=2053,
STATEINF(28)%FIRST_CHARGE=134, STATEINF(28)%FIRST_STATE=8,
STATEINF(28)%NUM_ATOMS=19, STATEINF(28)%NUM_STATES=5,
STATEINF(29)%FIRST_ATOM=2096, STATEINF(29)%FIRST_CHARGE=134,
STATEINF(29)%FIRST_STATE=8, STATEINF(29)%NUM_ATOMS=19,
STATEINF(29)%NUM_STATES=5, STATEINF(30)%FIRST_ATOM=2115,
STATEINF(30)%FIRST_CHARGE=273, STATEINF(30)%FIRST_STATE=15,
STATEINF(30)%NUM_ATOMS=21, STATEINF(30)%NUM_STATES=2,
STATEINF(31)%FIRST_ATOM=2146, STATEINF(31)%FIRST_CHARGE=134,
STATEINF(31)%FIRST_STATE=8, STATEINF(31)%NUM_ATOMS=19,
STATEINF(31)%NUM_STATES=5, STATEINF(32)%FIRST_ATOM=2175,
STATEINF(32)%FIRST_CHARGE=80, STATEINF(32)%FIRST_STATE=5,
STATEINF(32)%NUM_ATOMS=18, STATEINF(32)%NUM_STATES=3,
STATEINF(33)%FIRST_ATOM=2317, STATEINF(33)%FIRST_CHARGE=134,
STATEINF(33)%FIRST_STATE=8, STATEINF(33)%NUM_ATOMS=19,
STATEINF(33)%NUM_STATES=5, STATEINF(34)%FIRST_ATOM=2350,
STATEINF(34)%FIRST_CHARGE=80, STATEINF(34)%FIRST_STATE=5,
STATEINF(34)%NUM_ATOMS=18, STATEINF(34)%NUM_STATES=3,
STATEINF(35)%FIRST_ATOM=2368, STATEINF(35)%FIRST_CHARGE=80,
STATEINF(35)%FIRST_STATE=5, STATEINF(35)%NUM_ATOMS=18,
STATEINF(35)%NUM_STATES=3, STATEINF(36)%FIRST_ATOM=2547,
STATEINF(36)%FIRST_CHARGE=80, STATEINF(36)%FIRST_STATE=5,
STATEINF(36)%NUM_ATOMS=18, STATEINF(36)%NUM_STATES=3,
STATEINF(37)%FIRST_ATOM=2565, STATEINF(37)%FIRST_CHARGE=0,
STATEINF(37)%FIRST_STATE=0, STATEINF(37)%NUM_ATOMS=16,
STATEINF(37)%NUM_STATES=5, STATEINF(38)%FIRST_ATOM=2698,
STATEINF(38)%FIRST_CHARGE=0, STATEINF(38)%FIRST_STATE=0,
STATEINF(38)%NUM_ATOMS=16, STATEINF(38)%NUM_STATES=5,
STATEINF(39)%FIRST_ATOM=2748, STATEINF(39)%FIRST_CHARGE=0,
STATEINF(39)%FIRST_STATE=0, STATEINF(39)%NUM_ATOMS=16,
STATEINF(39)%NUM_STATES=5, STATEINF(40)%FIRST_ATOM=2828,
STATEINF(40)%FIRST_CHARGE=0, STATEINF(40)%FIRST_STATE=0,
STATEINF(40)%NUM_ATOMS=16, STATEINF(40)%NUM_STATES=5,
STATEINF(41)%FIRST_ATOM=2880, STATEINF(41)%FIRST_CHARGE=229,
STATEINF(41)%FIRST_STATE=13, STATEINF(41)%NUM_ATOMS=22,
STATEINF(41)%NUM_STATES=2, STATEINF(42)%FIRST_ATOM=2947,
STATEINF(42)%FIRST_CHARGE=134, STATEINF(42)%FIRST_STATE=8,
STATEINF(42)%NUM_ATOMS=19, STATEINF(42)%NUM_STATES=5,
STATEINF(43)%FIRST_ATOM=3077, STATEINF(43)%FIRST_CHARGE=273,
STATEINF(43)%FIRST_STATE=15, STATEINF(43)%NUM_ATOMS=21,
STATEINF(43)%NUM_STATES=2, STATEINF(44)%FIRST_ATOM=3156,
STATEINF(44)%FIRST_CHARGE=273, STATEINF(44)%FIRST_STATE=15,
STATEINF(44)%NUM_ATOMS=21, STATEINF(44)%NUM_STATES=2,
STATEINF(45)%FIRST_ATOM=3177, STATEINF(45)%FIRST_CHARGE=0,
STATEINF(45)%FIRST_STATE=0, STATEINF(45)%NUM_ATOMS=16,
STATEINF(45)%NUM_STATES=5, STATEINF(46)%FIRST_ATOM=3213,
STATEINF(46)%FIRST_CHARGE=229, STATEINF(46)%FIRST_STATE=13,
STATEINF(46)%NUM_ATOMS=22, STATEINF(46)%NUM_STATES=2,
STATEINF(47)%FIRST_ATOM=3254, STATEINF(47)%FIRST_CHARGE=0,
STATEINF(47)%FIRST_STATE=0, STATEINF(47)%NUM_ATOMS=16,
STATEINF(47)%NUM_STATES=5, STATEINF(48)%FIRST_ATOM=3423,
STATEINF(48)%FIRST_CHARGE=134, STATEINF(48)%FIRST_STATE=8,
STATEINF(48)%NUM_ATOMS=19, STATEINF(48)%NUM_STATES=5,
STATEINF(49)%FIRST_ATOM=3473, STATEINF(49)%FIRST_CHARGE=0,
STATEINF(49)%FIRST_STATE=0, STATEINF(49)%NUM_ATOMS=16,
STATEINF(49)%NUM_STATES=5, STATEINF(50)%FIRST_ATOM=3489,
STATEINF(50)%FIRST_CHARGE=80, STATEINF(50)%FIRST_STATE=5,
STATEINF(50)%NUM_ATOMS=18, STATEINF(50)%NUM_STATES=3,
STATEINF(51)%FIRST_ATOM=3507, STATEINF(51)%FIRST_CHARGE=273,
STATEINF(51)%FIRST_STATE=15, STATEINF(51)%NUM_ATOMS=21,
STATEINF(51)%NUM_STATES=2, STATEINF(52)%FIRST_ATOM=3548,
STATEINF(52)%FIRST_CHARGE=134, STATEINF(52)%FIRST_STATE=8,
STATEINF(52)%NUM_ATOMS=19, STATEINF(52)%NUM_STATES=5,
STATEINF(53)%FIRST_ATOM=3610, STATEINF(53)%FIRST_CHARGE=229,
STATEINF(53)%FIRST_STATE=13, STATEINF(53)%NUM_ATOMS=22,
STATEINF(53)%NUM_STATES=2, STATEINF(54)%FIRST_ATOM=3760,
STATEINF(54)%FIRST_CHARGE=0, STATEINF(54)%FIRST_STATE=0,
STATEINF(54)%NUM_ATOMS=16, STATEINF(54)%NUM_STATES=5,
STATEINF(55)%FIRST_ATOM=3824, STATEINF(55)%FIRST_CHARGE=273,
STATEINF(55)%FIRST_STATE=15, STATEINF(55)%NUM_ATOMS=21,
STATEINF(55)%NUM_STATES=2, STATEINF(56)%FIRST_ATOM=3845,
STATEINF(56)%FIRST_CHARGE=0, STATEINF(56)%FIRST_STATE=0,
STATEINF(56)%NUM_ATOMS=16, STATEINF(56)%NUM_STATES=5,
STATEINF(57)%FIRST_ATOM=3935, STATEINF(57)%FIRST_CHARGE=134,
STATEINF(57)%FIRST_STATE=8, STATEINF(57)%NUM_ATOMS=19,
STATEINF(57)%NUM_STATES=5, STATEINF(58)%FIRST_ATOM=3954,
STATEINF(58)%FIRST_CHARGE=229, STATEINF(58)%FIRST_STATE=13,
STATEINF(58)%NUM_ATOMS=22, STATEINF(58)%NUM_STATES=2,
STATEINF(59)%FIRST_ATOM=4146, STATEINF(59)%FIRST_CHARGE=273,
STATEINF(59)%FIRST_STATE=15, STATEINF(59)%NUM_ATOMS=21,
STATEINF(59)%NUM_STATES=2, STATEINF(60)%FIRST_ATOM=4167,
STATEINF(60)%FIRST_CHARGE=273, STATEINF(60)%FIRST_STATE=15,
STATEINF(60)%NUM_ATOMS=21, STATEINF(60)%NUM_STATES=2,
STATEINF(61)%FIRST_ATOM=4262, STATEINF(61)%FIRST_CHARGE=134,
STATEINF(61)%FIRST_STATE=8, STATEINF(61)%NUM_ATOMS=19,
STATEINF(61)%NUM_STATES=5, STATEINF(62)%FIRST_ATOM=4319,
STATEINF(62)%FIRST_CHARGE=273, STATEINF(62)%FIRST_STATE=15,
STATEINF(62)%NUM_ATOMS=21, STATEINF(62)%NUM_STATES=2,
STATEINF(63)%FIRST_ATOM=4435, STATEINF(63)%FIRST_CHARGE=273,
STATEINF(63)%FIRST_STATE=15, STATEINF(63)%NUM_ATOMS=21,
STATEINF(63)%NUM_STATES=2, STATEINF(64)%FIRST_ATOM=4456,
STATEINF(64)%FIRST_CHARGE=273, STATEINF(64)%FIRST_STATE=15,
STATEINF(64)%NUM_ATOMS=21, STATEINF(64)%NUM_STATES=2,
STATEINF(65)%FIRST_ATOM=4491, STATEINF(65)%FIRST_CHARGE=134,
STATEINF(65)%FIRST_STATE=8, STATEINF(65)%NUM_ATOMS=19,
STATEINF(65)%NUM_STATES=5, STATEINF(66)%FIRST_ATOM=4650,
STATEINF(66)%FIRST_CHARGE=315, STATEINF(66)%FIRST_STATE=17,
STATEINF(66)%NUM_ATOMS=11, STATEINF(66)%NUM_STATES=2,
STATEINF(67)%FIRST_ATOM=4742, STATEINF(67)%FIRST_CHARGE=273,
STATEINF(67)%FIRST_STATE=15, STATEINF(67)%NUM_ATOMS=21,
STATEINF(67)%NUM_STATES=2, STATEINF(68)%FIRST_ATOM=4874,
STATEINF(68)%FIRST_CHARGE=0, STATEINF(68)%FIRST_STATE=0,
STATEINF(68)%NUM_ATOMS=16, STATEINF(68)%NUM_STATES=5,
STATEINF(69)%FIRST_ATOM=4890, STATEINF(69)%FIRST_CHARGE=0,
STATEINF(69)%FIRST_STATE=0, STATEINF(69)%NUM_ATOMS=16,
STATEINF(69)%NUM_STATES=5, STATEINF(70)%FIRST_ATOM=4973,
STATEINF(70)%FIRST_CHARGE=134, STATEINF(70)%FIRST_STATE=8,
STATEINF(70)%NUM_ATOMS=19, STATEINF(70)%NUM_STATES=5,
STATEINF(71)%FIRST_ATOM=5006, STATEINF(71)%FIRST_CHARGE=0,
STATEINF(71)%FIRST_STATE=0, STATEINF(71)%NUM_ATOMS=16,
STATEINF(71)%NUM_STATES=5, STATEINF(72)%FIRST_ATOM=5171,
STATEINF(72)%FIRST_CHARGE=229, STATEINF(72)%FIRST_STATE=13,
STATEINF(72)%NUM_ATOMS=22, STATEINF(72)%NUM_STATES=2,
STATEINF(73)%FIRST_ATOM=5246, STATEINF(73)%FIRST_CHARGE=0,
STATEINF(73)%FIRST_STATE=0, STATEINF(73)%NUM_ATOMS=16,
STATEINF(73)%NUM_STATES=5, STATEINF(74)%FIRST_ATOM=5335,
STATEINF(74)%FIRST_CHARGE=273, STATEINF(74)%FIRST_STATE=15,
STATEINF(74)%NUM_ATOMS=21, STATEINF(74)%NUM_STATES=2,
STATEINF(75)%FIRST_ATOM=5356, STATEINF(75)%FIRST_CHARGE=0,
STATEINF(75)%FIRST_STATE=0, STATEINF(75)%NUM_ATOMS=16,
STATEINF(75)%NUM_STATES=5, STATEINF(76)%FIRST_ATOM=5408,
STATEINF(76)%FIRST_CHARGE=229, STATEINF(76)%FIRST_STATE=13,
STATEINF(76)%NUM_ATOMS=22, STATEINF(76)%NUM_STATES=2,
STATEINF(77)%FIRST_ATOM=5430, STATEINF(77)%FIRST_CHARGE=229,
STATEINF(77)%FIRST_STATE=13, STATEINF(77)%NUM_ATOMS=22,
STATEINF(77)%NUM_STATES=2, STATEINF(78)%FIRST_ATOM=5513,
STATEINF(78)%FIRST_CHARGE=0, STATEINF(78)%FIRST_STATE=0,
STATEINF(78)%NUM_ATOMS=16, STATEINF(78)%NUM_STATES=5,
STATEINF(79)%FIRST_ATOM=5567, STATEINF(79)%FIRST_CHARGE=273,
STATEINF(79)%FIRST_STATE=15, STATEINF(79)%NUM_ATOMS=21,
STATEINF(79)%NUM_STATES=2, STATEINF(80)%FIRST_ATOM=5618,
STATEINF(80)%FIRST_CHARGE=0, STATEINF(80)%FIRST_STATE=0,
STATEINF(80)%NUM_ATOMS=16, STATEINF(80)%NUM_STATES=5,
STATEINF(81)%FIRST_ATOM=5634, STATEINF(81)%FIRST_CHARGE=80,
STATEINF(81)%FIRST_STATE=5, STATEINF(81)%NUM_ATOMS=18,
STATEINF(81)%NUM_STATES=3, STATEINF(82)%FIRST_ATOM=5671,
STATEINF(82)%FIRST_CHARGE=134, STATEINF(82)%FIRST_STATE=8,
STATEINF(82)%NUM_ATOMS=19, STATEINF(82)%NUM_STATES=5,
STATEINF(83)%FIRST_ATOM=5751, STATEINF(83)%FIRST_CHARGE=0,
STATEINF(83)%FIRST_STATE=0, STATEINF(83)%NUM_ATOMS=16,
STATEINF(83)%NUM_STATES=5, STATEINF(84)%FIRST_ATOM=5840,
STATEINF(84)%FIRST_CHARGE=0, STATEINF(84)%FIRST_STATE=0,
STATEINF(84)%NUM_ATOMS=16, STATEINF(84)%NUM_STATES=5,
STATEINF(85)%FIRST_ATOM=5929, STATEINF(85)%FIRST_CHARGE=273,
STATEINF(85)%FIRST_STATE=15, STATEINF(85)%NUM_ATOMS=21,
STATEINF(85)%NUM_STATES=2, STATEINF(86)%FIRST_ATOM=6022,
STATEINF(86)%FIRST_CHARGE=134, STATEINF(86)%FIRST_STATE=8,
STATEINF(86)%NUM_ATOMS=19, STATEINF(86)%NUM_STATES=5,
STATENE=0.000000,38.759876,38.759876,38.759876,38.759876,
0.000000,-11.711591,
-16.243597,0.000000,21.248624,21.248624,21.248624,21.
248624,-0.845507,0.000000,
0.000000,-78.199991,89.288609,0.000000,
TRESCNT=87,CPHFIRST_SOL=6158, CPH_IGB=2, CPH_INTDIEL=1.0,
/
and here's the mdin file for production run step
Explicit solvent constant pH MD
&cntrl
imin=0,irest=1,ntx=5,ntxo=2,
ntpr=1000,ntwx=1000,nstlim=1000000,
dt=0.002,ntt=3,tempi=300,
temp0=300,gamma_ln=5.0,ig=-1,
ntc=2,ntf=2,cut=8,iwrap=1,
ioutfm=1,icnstph=2,ntcnstph=100,
solvph=9.0,ntrelax=100,saltcon=0.1,
/
I've checked the cpin file but still can't figure out the problem.
Can you help me?
thank you.
On Tue, Mar 7, 2017 at 8:25 PM, Adrian Roitberg <roitberg.ufl.edu> wrote:
> Hi
>
> The error message says that your cpin file has a bad variable defined,
> "residue:"
>
> Can you check on that ?
>
> We need to see your cpin and mdin files before we can help you with this.
>
> adrian
>
>
>
> On 3/7/17 1:05 AM, EGIDEA PUTI DEVINA wrote:
> > Hi,
> > I'm trying to run explicit solvent cphmd based on tutorial from
> > http://jswails.wikidot.com/explicit-solvent-constant-ph-md
> > But I did some changes in file* tleap.in <http://tleap.in>* because my
> > protein needs additional ion force field params.
> >
> > I also did changes for *cpinutil.py *because I want to titrate some base
> > residues, so I added residues in -resnames.
> > I used this following command for
> > *cpinutil.py*
> >
> > cpinutil.py -p ppd2.solv10.parm7 -igb 2 -o ppd2.solv10.cpin -op
> > ppd2.solv10.modO.parm7 -resnames AS4 GL4 HIP LYS TYR CYS
> >
> > and it successfully gave the ppd2.solv0.cpin and ppd2.solv0.modO.parm7.
> >
> > then I continued minimization, heating, and equilibration steps just
> > like the tutorial.
> >
> > but when I ran the production step, appears an error like this:
> >
> > At line 164 of file constantph.F90 (unit = 23, file =
> 'top/ppd2.solv10.cpin')
> > Fortran runtime error: Cannot match namelist object name 'residue:
> >
> > Can you help me to solve this problems?
> >
> > Thankyou.
> > _______________________________________________
> > AMBER mailing list
> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
>
> --
> Dr. Adrian E. Roitberg
> University of Florida Research Foundation Professor.
> Department of Chemistry
> University of Florida
> roitberg.ufl.edu
> 352-392-6972
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
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Received on Wed Mar 08 2017 - 02:00:03 PST
