I believe you have to make a similar change in cphstats. Look for the
parse_cpin.F90 file and the TITR_RES_C define at the top. Make the same
changes there and recompile cphstats.
HTH,
Jason
On Fri, Jun 30, 2017 at 6:54 PM, Vincent Ustach <vustach.ucdavis.edu> wrote:
> Hello,
>
> I have run constant pH MD on bovine serum albumin protein PDB file 4F5S. I
> feel I should mention that this protein has 80 titratable residues and in
> order to handle more than 50 residues I have modified the file
>
> $AMBERHOME/src/sander/dynph.h
>
> from
>
> #define TITR_RES_C 50
>
> to
>
> #define TITR_RES_C 100
>
> Now I am experiencing an error with cphstats. Please see below:
>
> cphstats -i 4F5S.equil.cpin 4F5S.md1.cpout -o pH0_calcpka.dat --population
> pH0_populations.dat
> Error: Could not open or parse 4F5S.md1.cpin for reading!
>
> See below for the text of 4F5S.equil.cpin, which is unfortunately over 500
> lines:
>
> &CNSTPH
> STATEINF(0)%NUM_STATES= 2,
> STATEINF(0)%FIRST_ATOM= 46,
> STATEINF(0)%NUM_ATOMS= 22,
> STATEINF(0)%FIRST_STATE= 0,
> STATEINF(0)%FIRST_CHARGE= 0,
> STATEINF(1)%NUM_STATES= 2,
> STATEINF(1)%FIRST_ATOM= 184,
> STATEINF(1)%NUM_ATOMS= 22,
> STATEINF(1)%FIRST_STATE= 0,
> STATEINF(1)%FIRST_CHARGE= 0,
> STATEINF(2)%NUM_STATES= 2,
> STATEINF(2)%FIRST_ATOM= 311,
> STATEINF(2)%NUM_ATOMS= 22,
> STATEINF(2)%FIRST_STATE= 0,
> STATEINF(2)%FIRST_CHARGE= 0,
> STATEINF(3)%NUM_STATES= 2,
> STATEINF(3)%FIRST_ATOM= 471,
> STATEINF(3)%NUM_ATOMS= 21,
> STATEINF(3)%FIRST_STATE= 2,
> STATEINF(3)%FIRST_CHARGE= 44,
> STATEINF(4)%NUM_STATES= 2,
> STATEINF(4)%FIRST_ATOM= 545,
> STATEINF(4)%NUM_ATOMS= 11,
> STATEINF(4)%FIRST_STATE= 4,
> STATEINF(4)%FIRST_CHARGE= 86,
> STATEINF(5)%NUM_STATES= 2,
> STATEINF(5)%FIRST_ATOM= 650,
> STATEINF(5)%NUM_ATOMS= 22,
> STATEINF(5)%FIRST_STATE= 0,
> STATEINF(5)%FIRST_CHARGE= 0,
> STATEINF(6)%NUM_STATES= 2,
> STATEINF(6)%FIRST_ATOM= 814,
> STATEINF(6)%NUM_ATOMS= 22,
> STATEINF(6)%FIRST_STATE= 0,
> STATEINF(6)%FIRST_CHARGE= 0,
> STATEINF(7)%NUM_STATES= 2,
> STATEINF(7)%FIRST_ATOM= 983,
> STATEINF(7)%NUM_ATOMS= 22,
> STATEINF(7)%FIRST_STATE= 0,
> STATEINF(7)%FIRST_CHARGE= 0,
> STATEINF(8)%NUM_STATES= 2,
> STATEINF(8)%FIRST_ATOM= 1168,
> STATEINF(8)%NUM_ATOMS= 22,
> STATEINF(8)%FIRST_STATE= 0,
> STATEINF(8)%FIRST_CHARGE= 0,
> STATEINF(9)%NUM_STATES= 2,
> STATEINF(9)%FIRST_ATOM= 1299,
> STATEINF(9)%NUM_ATOMS= 21,
> STATEINF(9)%FIRST_STATE= 2,
> STATEINF(9)%FIRST_CHARGE= 44,
> STATEINF(10)%NUM_STATES= 2,
> STATEINF(10)%FIRST_ATOM= 1413,
> STATEINF(10)%NUM_ATOMS= 22,
> STATEINF(10)%FIRST_STATE= 0,
> STATEINF(10)%FIRST_CHARGE= 0,
> STATEINF(11)%NUM_STATES= 2,
> STATEINF(11)%FIRST_ATOM= 1626,
> STATEINF(11)%NUM_ATOMS= 22,
> STATEINF(11)%FIRST_STATE= 0,
> STATEINF(11)%FIRST_CHARGE= 0,
> STATEINF(12)%NUM_STATES= 2,
> STATEINF(12)%FIRST_ATOM= 1742,
> STATEINF(12)%NUM_ATOMS= 22,
> STATEINF(12)%FIRST_STATE= 0,
> STATEINF(12)%FIRST_CHARGE= 0,
> STATEINF(13)%NUM_STATES= 2,
> STATEINF(13)%FIRST_ATOM= 1783,
> STATEINF(13)%NUM_ATOMS= 22,
> STATEINF(13)%FIRST_STATE= 0,
> STATEINF(13)%FIRST_CHARGE= 0,
> STATEINF(14)%NUM_STATES= 2,
> STATEINF(14)%FIRST_ATOM= 1949,
> STATEINF(14)%NUM_ATOMS= 22,
> STATEINF(14)%FIRST_STATE= 0,
> STATEINF(14)%FIRST_CHARGE= 0,
> STATEINF(15)%NUM_STATES= 2,
> STATEINF(15)%FIRST_ATOM= 2008,
> STATEINF(15)%NUM_ATOMS= 22,
> STATEINF(15)%FIRST_STATE= 0,
> STATEINF(15)%FIRST_CHARGE= 0,
> STATEINF(16)%NUM_STATES= 2,
> STATEINF(16)%FIRST_ATOM= 2030,
> STATEINF(16)%NUM_ATOMS= 22,
> STATEINF(16)%FIRST_STATE= 0,
> STATEINF(16)%FIRST_CHARGE= 0,
> STATEINF(17)%NUM_STATES= 2,
> STATEINF(17)%FIRST_ATOM= 2103,
> STATEINF(17)%NUM_ATOMS= 22,
> STATEINF(17)%FIRST_STATE= 0,
> STATEINF(17)%FIRST_CHARGE= 0,
> STATEINF(18)%NUM_STATES= 2,
> STATEINF(18)%FIRST_ATOM= 2125,
> STATEINF(18)%NUM_ATOMS= 21,
> STATEINF(18)%FIRST_STATE= 2,
> STATEINF(18)%FIRST_CHARGE= 44,
> STATEINF(19)%NUM_STATES= 2,
> STATEINF(19)%FIRST_ATOM= 2165,
> STATEINF(19)%NUM_ATOMS= 21,
> STATEINF(19)%FIRST_STATE= 2,
> STATEINF(19)%FIRST_CHARGE= 44,
> STATEINF(20)%NUM_STATES= 2,
> STATEINF(20)%FIRST_ATOM= 2309,
> STATEINF(20)%NUM_ATOMS= 21,
> STATEINF(20)%FIRST_STATE= 2,
> STATEINF(20)%FIRST_CHARGE= 44,
> STATEINF(21)%NUM_STATES= 2,
> STATEINF(21)%FIRST_ATOM= 2350,
> STATEINF(21)%NUM_ATOMS= 21,
> STATEINF(21)%FIRST_STATE= 2,
> STATEINF(21)%FIRST_CHARGE= 44,
> STATEINF(22)%NUM_STATES= 2,
> STATEINF(22)%FIRST_ATOM= 2448,
> STATEINF(22)%NUM_ATOMS= 21,
> STATEINF(22)%FIRST_STATE= 2,
> STATEINF(22)%FIRST_CHARGE= 44,
> STATEINF(23)%NUM_STATES= 2,
> STATEINF(23)%FIRST_ATOM= 2469,
> STATEINF(23)%NUM_ATOMS= 21,
> STATEINF(23)%FIRST_STATE= 2,
> STATEINF(23)%FIRST_CHARGE= 44,
> STATEINF(24)%NUM_STATES= 2,
> STATEINF(24)%FIRST_ATOM= 2514,
> STATEINF(24)%NUM_ATOMS= 22,
> STATEINF(24)%FIRST_STATE= 0,
> STATEINF(24)%FIRST_CHARGE= 0,
> STATEINF(25)%NUM_STATES= 2,
> STATEINF(25)%FIRST_ATOM= 2536,
> STATEINF(25)%NUM_ATOMS= 21,
> STATEINF(25)%FIRST_STATE= 2,
> STATEINF(25)%FIRST_CHARGE= 44,
> STATEINF(26)%NUM_STATES= 2,
> STATEINF(26)%FIRST_ATOM= 2720,
> STATEINF(26)%NUM_ATOMS= 22,
> STATEINF(26)%FIRST_STATE= 0,
> STATEINF(26)%FIRST_CHARGE= 0,
> STATEINF(27)%NUM_STATES= 2,
> STATEINF(27)%FIRST_ATOM= 2821,
> STATEINF(27)%NUM_ATOMS= 22,
> STATEINF(27)%FIRST_STATE= 0,
> STATEINF(27)%FIRST_CHARGE= 0,
> STATEINF(28)%NUM_STATES= 2,
> STATEINF(28)%FIRST_ATOM= 2947,
> STATEINF(28)%NUM_ATOMS= 22,
> STATEINF(28)%FIRST_STATE= 0,
> STATEINF(28)%FIRST_CHARGE= 0,
> STATEINF(29)%NUM_STATES= 2,
> STATEINF(29)%FIRST_ATOM= 3225,
> STATEINF(29)%NUM_ATOMS= 22,
> STATEINF(29)%FIRST_STATE= 0,
> STATEINF(29)%FIRST_CHARGE= 0,
> STATEINF(30)%NUM_STATES= 2,
> STATEINF(30)%FIRST_ATOM= 3342,
> STATEINF(30)%NUM_ATOMS= 22,
> STATEINF(30)%FIRST_STATE= 0,
> STATEINF(30)%FIRST_CHARGE= 0,
> STATEINF(31)%NUM_STATES= 2,
> STATEINF(31)%FIRST_ATOM= 3506,
> STATEINF(31)%NUM_ATOMS= 22,
> STATEINF(31)%FIRST_STATE= 0,
> STATEINF(31)%FIRST_CHARGE= 0,
> STATEINF(32)%NUM_STATES= 2,
> STATEINF(32)%FIRST_ATOM= 3562,
> STATEINF(32)%NUM_ATOMS= 22,
> STATEINF(32)%FIRST_STATE= 0,
> STATEINF(32)%FIRST_CHARGE= 0,
> STATEINF(33)%NUM_STATES= 2,
> STATEINF(33)%FIRST_ATOM= 3690,
> STATEINF(33)%NUM_ATOMS= 22,
> STATEINF(33)%FIRST_STATE= 0,
> STATEINF(33)%FIRST_CHARGE= 0,
> STATEINF(34)%NUM_STATES= 2,
> STATEINF(34)%FIRST_ATOM= 3806,
> STATEINF(34)%NUM_ATOMS= 22,
> STATEINF(34)%FIRST_STATE= 0,
> STATEINF(34)%FIRST_CHARGE= 0,
> STATEINF(35)%NUM_STATES= 2,
> STATEINF(35)%FIRST_ATOM= 3861,
> STATEINF(35)%NUM_ATOMS= 22,
> STATEINF(35)%FIRST_STATE= 0,
> STATEINF(35)%FIRST_CHARGE= 0,
> STATEINF(36)%NUM_STATES= 2,
> STATEINF(36)%FIRST_ATOM= 4126,
> STATEINF(36)%NUM_ATOMS= 22,
> STATEINF(36)%FIRST_STATE= 0,
> STATEINF(36)%FIRST_CHARGE= 0,
> STATEINF(37)%NUM_STATES= 2,
> STATEINF(37)%FIRST_ATOM= 4148,
> STATEINF(37)%NUM_ATOMS= 21,
> STATEINF(37)%FIRST_STATE= 2,
> STATEINF(37)%FIRST_CHARGE= 44,
> STATEINF(38)%NUM_STATES= 2,
> STATEINF(38)%FIRST_ATOM= 4308,
> STATEINF(38)%NUM_ATOMS= 22,
> STATEINF(38)%FIRST_STATE= 0,
> STATEINF(38)%FIRST_CHARGE= 0,
> STATEINF(39)%NUM_STATES= 2,
> STATEINF(39)%FIRST_ATOM= 4349,
> STATEINF(39)%NUM_ATOMS= 22,
> STATEINF(39)%FIRST_STATE= 0,
> STATEINF(39)%FIRST_CHARGE= 0,
> STATEINF(40)%NUM_STATES= 2,
> STATEINF(40)%FIRST_ATOM= 4418,
> STATEINF(40)%NUM_ATOMS= 22,
> STATEINF(40)%FIRST_STATE= 0,
> STATEINF(40)%FIRST_CHARGE= 0,
> STATEINF(41)%NUM_STATES= 2,
> STATEINF(41)%FIRST_ATOM= 4507,
> STATEINF(41)%NUM_ATOMS= 22,
> STATEINF(41)%FIRST_STATE= 0,
> STATEINF(41)%FIRST_CHARGE= 0,
> STATEINF(42)%NUM_STATES= 2,
> STATEINF(42)%FIRST_ATOM= 4642,
> STATEINF(42)%NUM_ATOMS= 22,
> STATEINF(42)%FIRST_STATE= 0,
> STATEINF(42)%FIRST_CHARGE= 0,
> STATEINF(43)%NUM_STATES= 2,
> STATEINF(43)%FIRST_ATOM= 4907,
> STATEINF(43)%NUM_ATOMS= 22,
> STATEINF(43)%FIRST_STATE= 0,
> STATEINF(43)%FIRST_CHARGE= 0,
> STATEINF(44)%NUM_STATES= 2,
> STATEINF(44)%FIRST_ATOM= 4967,
> STATEINF(44)%NUM_ATOMS= 22,
> STATEINF(44)%FIRST_STATE= 0,
> STATEINF(44)%FIRST_CHARGE= 0,
> STATEINF(45)%NUM_STATES= 2,
> STATEINF(45)%FIRST_ATOM= 5003,
> STATEINF(45)%NUM_ATOMS= 21,
> STATEINF(45)%FIRST_STATE= 2,
> STATEINF(45)%FIRST_CHARGE= 44,
> STATEINF(46)%NUM_STATES= 2,
> STATEINF(46)%FIRST_ATOM= 5066,
> STATEINF(46)%NUM_ATOMS= 22,
> STATEINF(46)%FIRST_STATE= 0,
> STATEINF(46)%FIRST_CHARGE= 0,
> STATEINF(47)%NUM_STATES= 2,
> STATEINF(47)%FIRST_ATOM= 5206,
> STATEINF(47)%NUM_ATOMS= 21,
> STATEINF(47)%FIRST_STATE= 2,
> STATEINF(47)%FIRST_CHARGE= 44,
> STATEINF(48)%NUM_STATES= 2,
> STATEINF(48)%FIRST_ATOM= 5242,
> STATEINF(48)%NUM_ATOMS= 21,
> STATEINF(48)%FIRST_STATE= 2,
> STATEINF(48)%FIRST_CHARGE= 44,
> STATEINF(49)%NUM_STATES= 2,
> STATEINF(49)%FIRST_ATOM= 5368,
> STATEINF(49)%NUM_ATOMS= 21,
> STATEINF(49)%FIRST_STATE= 2,
> STATEINF(49)%FIRST_CHARGE= 44,
> STATEINF(50)%NUM_STATES= 2,
> STATEINF(50)%FIRST_ATOM= 5533,
> STATEINF(50)%NUM_ATOMS= 22,
> STATEINF(50)%FIRST_STATE= 0,
> STATEINF(50)%FIRST_CHARGE= 0,
> STATEINF(51)%NUM_STATES= 2,
> STATEINF(51)%FIRST_ATOM= 5570,
> STATEINF(51)%NUM_ATOMS= 21,
> STATEINF(51)%FIRST_STATE= 2,
> STATEINF(51)%FIRST_CHARGE= 44,
> STATEINF(52)%NUM_STATES= 2,
> STATEINF(52)%FIRST_ATOM= 5709,
> STATEINF(52)%NUM_ATOMS= 22,
> STATEINF(52)%FIRST_STATE= 0,
> STATEINF(52)%FIRST_CHARGE= 0,
> STATEINF(53)%NUM_STATES= 2,
> STATEINF(53)%FIRST_ATOM= 5806,
> STATEINF(53)%NUM_ATOMS= 21,
> STATEINF(53)%FIRST_STATE= 2,
> STATEINF(53)%FIRST_CHARGE= 44,
> STATEINF(54)%NUM_STATES= 2,
> STATEINF(54)%FIRST_ATOM= 5900,
> STATEINF(54)%NUM_ATOMS= 22,
> STATEINF(54)%FIRST_STATE= 0,
> STATEINF(54)%FIRST_CHARGE= 0,
> STATEINF(55)%NUM_STATES= 2,
> STATEINF(55)%FIRST_ATOM= 5941,
> STATEINF(55)%NUM_ATOMS= 22,
> STATEINF(55)%FIRST_STATE= 0,
> STATEINF(55)%FIRST_CHARGE= 0,
> STATEINF(56)%NUM_STATES= 2,
> STATEINF(56)%FIRST_ATOM= 6125,
> STATEINF(56)%NUM_ATOMS= 22,
> STATEINF(56)%FIRST_STATE= 0,
> STATEINF(56)%FIRST_CHARGE= 0,
> STATEINF(57)%NUM_STATES= 2,
> STATEINF(57)%FIRST_ATOM= 6252,
> STATEINF(57)%NUM_ATOMS= 22,
> STATEINF(57)%FIRST_STATE= 0,
> STATEINF(57)%FIRST_CHARGE= 0,
> STATEINF(58)%NUM_STATES= 2,
> STATEINF(58)%FIRST_ATOM= 6315,
> STATEINF(58)%NUM_ATOMS= 21,
> STATEINF(58)%FIRST_STATE= 2,
> STATEINF(58)%FIRST_CHARGE= 44,
> STATEINF(59)%NUM_STATES= 2,
> STATEINF(59)%FIRST_ATOM= 6482,
> STATEINF(59)%NUM_ATOMS= 21,
> STATEINF(59)%FIRST_STATE= 2,
> STATEINF(59)%FIRST_CHARGE= 44,
> STATEINF(60)%NUM_STATES= 2,
> STATEINF(60)%FIRST_ATOM= 6541,
> STATEINF(60)%NUM_ATOMS= 22,
> STATEINF(60)%FIRST_STATE= 0,
> STATEINF(60)%FIRST_CHARGE= 0,
> STATEINF(61)%NUM_STATES= 2,
> STATEINF(61)%FIRST_ATOM= 6817,
> STATEINF(61)%NUM_ATOMS= 22,
> STATEINF(61)%FIRST_STATE= 0,
> STATEINF(61)%FIRST_CHARGE= 0,
> STATEINF(62)%NUM_STATES= 2,
> STATEINF(62)%FIRST_ATOM= 6934,
> STATEINF(62)%NUM_ATOMS= 22,
> STATEINF(62)%FIRST_STATE= 0,
> STATEINF(62)%FIRST_CHARGE= 0,
> STATEINF(63)%NUM_STATES= 2,
> STATEINF(63)%FIRST_ATOM= 7117,
> STATEINF(63)%NUM_ATOMS= 21,
> STATEINF(63)%FIRST_STATE= 2,
> STATEINF(63)%FIRST_CHARGE= 44,
> STATEINF(64)%NUM_STATES= 2,
> STATEINF(64)%FIRST_ATOM= 7359,
> STATEINF(64)%NUM_ATOMS= 22,
> STATEINF(64)%FIRST_STATE= 0,
> STATEINF(64)%FIRST_CHARGE= 0,
> STATEINF(65)%NUM_STATES= 2,
> STATEINF(65)%FIRST_ATOM= 7451,
> STATEINF(65)%NUM_ATOMS= 22,
> STATEINF(65)%FIRST_STATE= 0,
> STATEINF(65)%FIRST_CHARGE= 0,
> STATEINF(66)%NUM_STATES= 2,
> STATEINF(66)%FIRST_ATOM= 7503,
> STATEINF(66)%NUM_ATOMS= 22,
> STATEINF(66)%FIRST_STATE= 0,
> STATEINF(66)%FIRST_CHARGE= 0,
> STATEINF(67)%NUM_STATES= 2,
> STATEINF(67)%FIRST_ATOM= 7835,
> STATEINF(67)%NUM_ATOMS= 21,
> STATEINF(67)%FIRST_STATE= 2,
> STATEINF(67)%FIRST_CHARGE= 44,
> STATEINF(68)%NUM_STATES= 2,
> STATEINF(68)%FIRST_ATOM= 7886,
> STATEINF(68)%NUM_ATOMS= 22,
> STATEINF(68)%FIRST_STATE= 0,
> STATEINF(68)%FIRST_CHARGE= 0,
> STATEINF(69)%NUM_STATES= 2,
> STATEINF(69)%FIRST_ATOM= 7965,
> STATEINF(69)%NUM_ATOMS= 22,
> STATEINF(69)%FIRST_STATE= 0,
> STATEINF(69)%FIRST_CHARGE= 0,
> STATEINF(70)%NUM_STATES= 2,
> STATEINF(70)%FIRST_ATOM= 8216,
> STATEINF(70)%NUM_ATOMS= 22,
> STATEINF(70)%FIRST_STATE= 0,
> STATEINF(70)%FIRST_CHARGE= 0,
> STATEINF(71)%NUM_STATES= 2,
> STATEINF(71)%FIRST_ATOM= 8274,
> STATEINF(71)%NUM_ATOMS= 22,
> STATEINF(71)%FIRST_STATE= 0,
> STATEINF(71)%FIRST_CHARGE= 0,
> STATEINF(72)%NUM_STATES= 2,
> STATEINF(72)%FIRST_ATOM= 8296,
> STATEINF(72)%NUM_ATOMS= 22,
> STATEINF(72)%FIRST_STATE= 0,
> STATEINF(72)%FIRST_CHARGE= 0,
> STATEINF(73)%NUM_STATES= 2,
> STATEINF(73)%FIRST_ATOM= 8447,
> STATEINF(73)%NUM_ATOMS= 22,
> STATEINF(73)%FIRST_STATE= 0,
> STATEINF(73)%FIRST_CHARGE= 0,
> STATEINF(74)%NUM_STATES= 2,
> STATEINF(74)%FIRST_ATOM= 8486,
> STATEINF(74)%NUM_ATOMS= 22,
> STATEINF(74)%FIRST_STATE= 0,
> STATEINF(74)%FIRST_CHARGE= 0,
> STATEINF(75)%NUM_STATES= 2,
> STATEINF(75)%FIRST_ATOM= 8522,
> STATEINF(75)%NUM_ATOMS= 22,
> STATEINF(75)%FIRST_STATE= 0,
> STATEINF(75)%FIRST_CHARGE= 0,
> STATEINF(76)%NUM_STATES= 2,
> STATEINF(76)%FIRST_ATOM= 8634,
> STATEINF(76)%NUM_ATOMS= 22,
> STATEINF(76)%FIRST_STATE= 0,
> STATEINF(76)%FIRST_CHARGE= 0,
> STATEINF(77)%NUM_STATES= 2,
> STATEINF(77)%FIRST_ATOM= 8826,
> STATEINF(77)%NUM_ATOMS= 22,
> STATEINF(77)%FIRST_STATE= 0,
> STATEINF(77)%FIRST_CHARGE= 0,
> STATEINF(78)%NUM_STATES= 2,
> STATEINF(78)%FIRST_ATOM= 8912,
> STATEINF(78)%NUM_ATOMS= 22,
> STATEINF(78)%FIRST_STATE= 0,
> STATEINF(78)%FIRST_CHARGE= 0,
> STATEINF(79)%NUM_STATES= 2,
> STATEINF(79)%FIRST_ATOM= 9051,
> STATEINF(79)%NUM_ATOMS= 22,
> STATEINF(79)%FIRST_STATE= 0,
> STATEINF(79)%FIRST_CHARGE= 0,
> STATEINF(80)%NUM_STATES= 0,
> STATEINF(80)%FIRST_ATOM= 0,
> STATEINF(80)%NUM_ATOMS= 0,
> STATEINF(80)%FIRST_STATE= 0,
> STATEINF(80)%FIRST_CHARGE= 0,
> STATEINF(81)%NUM_STATES= 0,
> STATEINF(81)%FIRST_ATOM= 0,
> STATEINF(81)%NUM_ATOMS= 0,
> STATEINF(81)%FIRST_STATE= 0,
> STATEINF(81)%FIRST_CHARGE= 0,
> STATEINF(82)%NUM_STATES= 0,
> STATEINF(82)%FIRST_ATOM= 0,
> STATEINF(82)%NUM_ATOMS= 0,
> STATEINF(82)%FIRST_STATE= 0,
> STATEINF(82)%FIRST_CHARGE= 0,
> STATEINF(83)%NUM_STATES= 0,
> STATEINF(83)%FIRST_ATOM= 0,
> STATEINF(83)%NUM_ATOMS= 0,
> STATEINF(83)%FIRST_STATE= 0,
> STATEINF(83)%FIRST_CHARGE= 0,
> STATEINF(84)%NUM_STATES= 0,
> STATEINF(84)%FIRST_ATOM= 0,
> STATEINF(84)%NUM_ATOMS= 0,
> STATEINF(84)%FIRST_STATE= 0,
> STATEINF(84)%FIRST_CHARGE= 0,
> STATEINF(85)%NUM_STATES= 0,
> STATEINF(85)%FIRST_ATOM= 0,
> STATEINF(85)%NUM_ATOMS= 0,
> STATEINF(85)%FIRST_STATE= 0,
> STATEINF(85)%FIRST_CHARGE= 0,
> STATEINF(86)%NUM_STATES= 0,
> STATEINF(86)%FIRST_ATOM= 0,
> STATEINF(86)%NUM_ATOMS= 0,
> STATEINF(86)%FIRST_STATE= 0,
> STATEINF(86)%FIRST_CHARGE= 0,
> STATEINF(87)%NUM_STATES= 0,
> STATEINF(87)%FIRST_ATOM= 0,
> STATEINF(87)%NUM_ATOMS= 0,
> STATEINF(87)%FIRST_STATE= 0,
> STATEINF(87)%FIRST_CHARGE= 0,
> STATEINF(88)%NUM_STATES= 0,
> STATEINF(88)%FIRST_ATOM= 0,
> STATEINF(88)%NUM_ATOMS= 0,
> STATEINF(88)%FIRST_STATE= 0,
> STATEINF(88)%FIRST_CHARGE= 0,
> STATEINF(89)%NUM_STATES= 0,
> STATEINF(89)%FIRST_ATOM= 0,
> STATEINF(89)%NUM_ATOMS= 0,
> STATEINF(89)%FIRST_STATE= 0,
> STATEINF(89)%FIRST_CHARGE= 0,
> STATEINF(90)%NUM_STATES= 0,
> STATEINF(90)%FIRST_ATOM= 0,
> STATEINF(90)%NUM_ATOMS= 0,
> STATEINF(90)%FIRST_STATE= 0,
> STATEINF(90)%FIRST_CHARGE= 0,
> STATEINF(91)%NUM_STATES= 0,
> STATEINF(91)%FIRST_ATOM= 0,
> STATEINF(91)%NUM_ATOMS= 0,
> STATEINF(91)%FIRST_STATE= 0,
> STATEINF(91)%FIRST_CHARGE= 0,
> STATEINF(92)%NUM_STATES= 0,
> STATEINF(92)%FIRST_ATOM= 0,
> STATEINF(92)%NUM_ATOMS= 0,
> STATEINF(92)%FIRST_STATE= 0,
> STATEINF(92)%FIRST_CHARGE= 0,
> STATEINF(93)%NUM_STATES= 0,
> STATEINF(93)%FIRST_ATOM= 0,
> STATEINF(93)%NUM_ATOMS= 0,
> STATEINF(93)%FIRST_STATE= 0,
> STATEINF(93)%FIRST_CHARGE= 0,
> STATEINF(94)%NUM_STATES= 0,
> STATEINF(94)%FIRST_ATOM= 0,
> STATEINF(94)%NUM_ATOMS= 0,
> STATEINF(94)%FIRST_STATE= 0,
> STATEINF(94)%FIRST_CHARGE= 0,
> STATEINF(95)%NUM_STATES= 0,
> STATEINF(95)%FIRST_ATOM= 0,
> STATEINF(95)%NUM_ATOMS= 0,
> STATEINF(95)%FIRST_STATE= 0,
> STATEINF(95)%FIRST_CHARGE= 0,
> STATEINF(96)%NUM_STATES= 0,
> STATEINF(96)%FIRST_ATOM= 0,
> STATEINF(96)%NUM_ATOMS= 0,
> STATEINF(96)%FIRST_STATE= 0,
> STATEINF(96)%FIRST_CHARGE= 0,
> STATEINF(97)%NUM_STATES= 0,
> STATEINF(97)%FIRST_ATOM= 0,
> STATEINF(97)%NUM_ATOMS= 0,
> STATEINF(97)%FIRST_STATE= 0,
> STATEINF(97)%FIRST_CHARGE= 0,
> STATEINF(98)%NUM_STATES= 0,
> STATEINF(98)%FIRST_ATOM= 0,
> STATEINF(98)%NUM_ATOMS= 0,
> STATEINF(98)%FIRST_STATE= 0,
> STATEINF(98)%FIRST_CHARGE= 0,
> STATEINF(99)%NUM_STATES= 0,
> STATEINF(99)%FIRST_ATOM= 0,
> STATEINF(99)%NUM_ATOMS= 0,
> STATEINF(99)%FIRST_STATE= 0,
> STATEINF(99)%FIRST_CHARGE= 0,
> RESSTATE= 100*0 ,
> PROTCNT= 3, 2, 1, 0, 1,
> 195*0 ,
> CHRGDAT=-0.34789999999999999 , 0.27470000000000000
> ,-0.23999999999999996 , 0.14260000000000000 ,
> -9.4000000000000004E-003,
> 2*3.6200000000000003E-002 , 1.8700000000000001E-002,
> 2*1.0300000000000000E-002 , -4.7899999999999998E-002,
> 2*6.2100000000000002E-002 , -1.4300000000000000E-002,
> 2*0.11350000000000000 ,-0.38540000000000002 ,
> 3*0.34000000000000002 , 0.73409999999999997
> ,-0.58940000000000003 ,-0.34789999999999999 ,
> 0.27470000000000000 ,-0.23999999999999996 ,
> 0.14260000000000000 ,-0.10961000000000000 ,
> 2*3.4000000000000002E-002 , 6.6119999999999998E-002,
> 2*1.0410000000000001E-002 , -3.7679999999999998E-002,
> 2*1.1550000000000000E-002 , 0.32604000000000000 ,
> 2*-3.3579999999999999E-002 , -1.0358099999999999 ,
> 0.0000000000000000 , 2*0.38603999999999999 ,
> 0.73409999999999997 ,-0.58940000000000003 ,-0.41570000000000001
> , 0.27189999999999998 ,
> -1.4000000000000000E-003, 8.7599999999999997E-002,
> -1.5200000000000000E-002, 2*2.9499999999999998E-002 ,
> -1.1000000000000001E-003,-0.19059999999999999 ,
> 0.16990000000000000 ,-0.23409999999999997 ,
> 0.16560000000000000 , 0.32260000000000000 ,-0.55789999999999995
> , 0.39920000000000000 ,
> -0.23409999999999997 , 0.16560000000000000
> ,-0.19059999999999999 , 0.16990000000000000 ,
> 0.59730000000000005 ,-0.56789999999999996 ,
> -0.41570000000000001 , 0.27189999999999998 ,
> -1.4000000000000000E-003, 8.7599999999999997E-002,
> -8.5800000000000001E-002, 2*1.9000000000000000E-002 ,
> -0.21299999999999999 ,-0.10299999999999999 ,
> 0.13200000000000001 ,-0.49800000000000005 , 0.13200000000000001
> , 0.77700000000000002 ,
> -0.81399999999999995 , 0.0000000000000000
> ,-0.49800000000000005 , 0.13200000000000001
> ,-0.10299999999999999 , 0.13200000000000001 ,
> 0.59730000000000005 ,-0.56789999999999996
> ,-0.41570000000000001 , 0.27189999999999998 ,
> 2.1299999999999999E-002, 0.11240000000000001 ,
> -0.12309999999999999 , 2*0.11119999999999998
> ,-0.31190000000000001 , 0.19330000000000000 ,
> 0.59730000000000005 ,-0.56789999999999996 ,
> -0.41570000000000001 , 0.27189999999999998 ,
> 2.1299999999999999E-002, 0.11240000000000001 ,-0.35930000000000001
> , 2*0.11219999999999999 ,
> -0.88440000000000007 , 0.0000000000000000 ,
> 0.59730000000000005 ,-0.56789999999999996 ,
> 892*0.0000000000000000 ,
> STATENE=-0.94610600000000000 , 2*0.0000000000000000 ,
> -78.310004000000006 , 89.151144000000002 ,
> 195*0.0000000000000000 ,
>
> TRESCNT= 80,
> RESNAME='System: Unknown ','Residue: LYS
> 4 ','Residue: LYS 12
> ','Residue: LYS 20 ','Residue: TYR
> 30 ',
> 'Residue: CYS 34 ','Residue: LYS
> 41 ','Residue: LYS 51
> ','Residue: LYS 64 ','Residue: LYS
> 76 ','Residue: TYR 84 ',
> 'Residue: LYS 93 ','Residue: LYS
> 106 ','Residue: LYS 114
> ','Residue: LYS 116 ','Residue: LYS
> 127 ','Residue: LYS 131 ',
> 'Residue: LYS 132 ','Residue: LYS
> 136 ','Residue: TYR 137
> ','Residue: TYR 139 ','Residue: TYR
> 147 ','Residue: TYR 149 ',
> 'Residue: TYR 155 ','Residue: TYR
> 156 ','Residue: LYS 159
> ','Residue: TYR 160 ','Residue: LYS
> 173 ','Residue: LYS 180 ',
> 'Residue: LYS 187 ','Residue: LYS
> 204 ','Residue: LYS 211
> ','Residue: LYS 221 ','Residue: LYS
> 224 ','Residue: LYS 232 ',
> 'Residue: LYS 239 ','Residue: LYS
> 242 ','Residue: LYS 261
> ','Residue: TYR 262 ','Residue: LYS
> 273 ','Residue: LYS 275 ',
> 'Residue: LYS 280 ','Residue: LYS
> 285 ','Residue: LYS 294
> ','Residue: LYS 312 ','Residue: LYS
> 316 ','Residue: TYR 318 ',
> 'Residue: LYS 322 ','Residue: TYR
> 331 ','Residue: TYR 333
> ','Residue: TYR 340 ','Residue: LYS
> 350 ','Residue: TYR 352 ',
> 'Residue: LYS 362 ','Residue: TYR
> 369 ','Residue: LYS 375
> ','Residue: LYS 377 ','Residue: LYS
> 388 ','Residue: LYS 396 ',
> 'Residue: TYR 400 ','Residue: TYR
> 410 ','Residue: LYS 413
> ','Residue: LYS 431 ','Residue: LYS
> 439 ','Residue: TYR 451 ',
> 'Residue: LYS 465 ','Residue: LYS
> 471 ','Residue: LYS 474
> ','Residue: TYR 496 ','Residue: LYS
> 499 ','Residue: LYS 504 ',
> 'Residue: LYS 520 ','Residue: LYS
> 523 ','Residue: LYS 524
> ','Residue: LYS 533 ','Residue: LYS
> 535 ','Residue: LYS 537 ',
> 'Residue: LYS 544 ','Residue: LYS
> 556 ','Residue: LYS 563
> ','Residue: LYS 573 ',
> 20*' ',
> CPHFIRST_SOL= 0,
> CPH_IGB= 0,
> CPH_INTDIEL= 1.0000000000000000 ,
> /
>
> Any advice on how to proceed an analyze the titration populations would be
> most welcome.
>
> Best Regards,
>
> Vincent
>
> --Vincent Ustach
> University of California, Davis
> _______________________________________________
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> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
Jason M. Swails
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Jun 30 2017 - 21:00:03 PDT
