Re: AMBER: Problems with cpin file

From: Eddie Men <pckboy.gmail.com>
Date: Wed, 03 Oct 2007 23:07:11 -0600

Cheers!.
I am sending this again, first time did not go trough :(

Here are my cpin and prmcrd files. I tried to change the format inside
the file
so I could find the "bad" residue, however I found nothing there.
Removing residues with cpinutil does not succeed unless I have a very
small number of them,
help would be appreciated as I am getting wary of using amber, is it
allways this difficult?.


Eddie


David A. Case wrote:
> On Tue, Oct 02, 2007, Eddie Men wrote:
>
>
>> I am getting this message, when running amber:
>>
>> PGFIO-F-233/namelist read/unit=18/too many constants to initialize group
>> item.
>> File name = cpin formatted, sequential access record = 29
>> In source file _mdread.f, at line number 1308
>>
>
> It's pretty hard for us to help, since we don't know what record 29 of your
> cpin file looks like. But that is a good place for *you* to look since you
> have access to your inputs.
>
>
>> What does it mean?. I do not know how a cpin file should look like, so I
>> have no idea, any feedback please?
>>
>
> cpin files are generally made by the "cpinutil.pl" file (see p. 173 of the
> Users' Manual.) There is an example of running constant pH (including
> a cpin file) in $AMBERHOME/test/cnstph.
>
> ....dac
>
> -----------------------------------------------------------------------
> The AMBER Mail Reflector
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>




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&CNSTPH
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 RESNAME='System: HEWL','Residue: GL4 11','Residue: GL4 13 10.5',
 'Residue: AS4 19','Residue: HIP 21','Residue: AS4 22','Residue: AS4 30',
 'Residue: GL4 35 6.2','Residue: GL4 36','Residue: AS4 38','Residue: GL4 45',
 'Residue: AS4 58','Residue: AS4 69','Residue: AS4 75','Residue: AS4 76',
 'Residue: AS4 80','Residue: AS4 86','Residue: AS4 93','Residue: GL4 100',
 'Residue: HIP 104','Residue: AS4 122','Residue: AS4 130','Residue: GL4 140',
 'Residue: HIP 146','Residue: AS4 157','Residue: GL4 158','Residue: GL4 159',
 'Residue: AS4 166','Residue: GL4 182','Residue: GL4 188','Residue: GL4 197',
 'Residue: GL4 210','Residue: HIP 232','Residue: GL4 239','Residue: AS4 242',
 'Residue: AS4 260','Residue: AS4 268','Residue: AS4 269','Residue: GL4 270',
 'Residue: HIP 271','Residue: AS4 274','Residue: AS4 275','Residue: AS4 276',
 'Residue: GL4 282','Residue: GL4 295','Residue: GL4 297','Residue: GL4 299',
 'Residue: AS4 307','Residue: GL4 311','Residue: GL4 317','Residue: AS4 318',
 'Residue: AS4 322','Residue: AS4 324','Residue: AS4 325','Residue: GL4 330',
 'Residue: HIP 340','Residue: AS4 342','Residue: HIP 353','Residue: AS4 363',
 'Residue: AS4 377','Residue: HIP 382','Residue: GL4 395','Residue: GL4 400',
 'Residue: HIP 417','Residue: GL4 423','Residue: AS4 454','Residue: AS4 460',
 'Residue: AS4 468','Residue: GL4 471','Residue: GL4 485','Residue: AS4 490',
 'Residue: AS4 495','Residue: GL4 504','Residue: GL4 508','Residue: GL4 511',
 'Residue: AS4 519','Residue: AS4 522','Residue: AS4 526',
 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,
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 0,0,0,STATEINF(0)%FIRST_ATOM=159, STATEINF(0)%FIRST_CHARGE=0,
 STATEINF(0)%FIRST_STATE=0, STATEINF(0)%NUM_ATOMS=19, STATEINF(0)%NUM_STATES=5,
 STATEINF(1)%FIRST_ATOM=197, STATEINF(1)%FIRST_CHARGE=0,
 STATEINF(1)%FIRST_STATE=0, STATEINF(1)%NUM_ATOMS=19, STATEINF(1)%NUM_STATES=5,
 STATEINF(2)%FIRST_ATOM=284, STATEINF(2)%FIRST_CHARGE=95,
 STATEINF(2)%FIRST_STATE=5, STATEINF(2)%NUM_ATOMS=16, STATEINF(2)%NUM_STATES=5,
 STATEINF(3)%FIRST_ATOM=316, STATEINF(3)%FIRST_CHARGE=175,
 STATEINF(3)%FIRST_STATE=10, STATEINF(3)%NUM_ATOMS=18,
 STATEINF(3)%NUM_STATES=3, STATEINF(4)%FIRST_ATOM=334,
 STATEINF(4)%FIRST_CHARGE=95, STATEINF(4)%FIRST_STATE=5,
 STATEINF(4)%NUM_ATOMS=16, STATEINF(4)%NUM_STATES=5,
 STATEINF(5)%FIRST_ATOM=466, STATEINF(5)%FIRST_CHARGE=95,
 STATEINF(5)%FIRST_STATE=5, STATEINF(5)%NUM_ATOMS=16, STATEINF(5)%NUM_STATES=5,
 STATEINF(6)%FIRST_ATOM=558, STATEINF(6)%FIRST_CHARGE=0,
 STATEINF(6)%FIRST_STATE=0, STATEINF(6)%NUM_ATOMS=19, STATEINF(6)%NUM_STATES=5,
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 STATEINF(7)%FIRST_STATE=0, STATEINF(7)%NUM_ATOMS=19, STATEINF(7)%NUM_STATES=5,
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 STATEINF(9)%FIRST_STATE=0, STATEINF(9)%NUM_ATOMS=19, STATEINF(9)%NUM_STATES=5,
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 STATEINF(11)%FIRST_CHARGE=95, STATEINF(11)%FIRST_STATE=5,
 STATEINF(11)%NUM_ATOMS=16, STATEINF(11)%NUM_STATES=5,
 STATEINF(12)%FIRST_ATOM=1194, STATEINF(12)%FIRST_CHARGE=95,
 STATEINF(12)%FIRST_STATE=5, STATEINF(12)%NUM_ATOMS=16,
 STATEINF(12)%NUM_STATES=5, STATEINF(13)%FIRST_ATOM=1210,
 STATEINF(13)%FIRST_CHARGE=95, STATEINF(13)%FIRST_STATE=5,
 STATEINF(13)%NUM_ATOMS=16, STATEINF(13)%NUM_STATES=5,
 STATEINF(14)%FIRST_ATOM=1278, STATEINF(14)%FIRST_CHARGE=95,
 STATEINF(14)%FIRST_STATE=5, STATEINF(14)%NUM_ATOMS=16,
 STATEINF(14)%NUM_STATES=5, STATEINF(15)%FIRST_ATOM=1386,
 STATEINF(15)%FIRST_CHARGE=95, STATEINF(15)%FIRST_STATE=5,
 STATEINF(15)%NUM_ATOMS=16, STATEINF(15)%NUM_STATES=5,
 STATEINF(16)%FIRST_ATOM=1496, STATEINF(16)%FIRST_CHARGE=95,
 STATEINF(16)%FIRST_STATE=5, STATEINF(16)%NUM_ATOMS=16,
 STATEINF(16)%NUM_STATES=5, STATEINF(17)%FIRST_ATOM=1606,
 STATEINF(17)%FIRST_CHARGE=0, STATEINF(17)%FIRST_STATE=0,
 STATEINF(17)%NUM_ATOMS=19, STATEINF(17)%NUM_STATES=5,
 STATEINF(18)%FIRST_ATOM=1680, STATEINF(18)%FIRST_CHARGE=175,
 STATEINF(18)%FIRST_STATE=10, STATEINF(18)%NUM_ATOMS=18,
 STATEINF(18)%NUM_STATES=3, STATEINF(19)%FIRST_ATOM=1990,
 STATEINF(19)%FIRST_CHARGE=95, STATEINF(19)%FIRST_STATE=5,
 STATEINF(19)%NUM_ATOMS=16, STATEINF(19)%NUM_STATES=5,
 STATEINF(20)%FIRST_ATOM=2092, STATEINF(20)%FIRST_CHARGE=95,
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 STATEINF(22)%FIRST_STATE=10, STATEINF(22)%NUM_ATOMS=18,
 STATEINF(22)%NUM_STATES=3, STATEINF(23)%FIRST_ATOM=2560,
 STATEINF(23)%FIRST_CHARGE=95, STATEINF(23)%FIRST_STATE=5,
 STATEINF(23)%NUM_ATOMS=16, STATEINF(23)%NUM_STATES=5,
 STATEINF(24)%FIRST_ATOM=2576, STATEINF(24)%FIRST_CHARGE=0,
 STATEINF(24)%FIRST_STATE=0, STATEINF(24)%NUM_ATOMS=19,
 STATEINF(24)%NUM_STATES=5, STATEINF(25)%FIRST_ATOM=2595,
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 STATEINF(25)%NUM_ATOMS=19, STATEINF(25)%NUM_STATES=5,
 STATEINF(26)%FIRST_ATOM=2706, STATEINF(26)%FIRST_CHARGE=95,
 STATEINF(26)%FIRST_STATE=5, STATEINF(26)%NUM_ATOMS=16,
 STATEINF(26)%NUM_STATES=5, STATEINF(27)%FIRST_ATOM=2963,
 STATEINF(27)%FIRST_CHARGE=0, STATEINF(27)%FIRST_STATE=0,
 STATEINF(27)%NUM_ATOMS=19, STATEINF(27)%NUM_STATES=5,
 STATEINF(28)%FIRST_ATOM=3050, STATEINF(28)%FIRST_CHARGE=0,
 STATEINF(28)%FIRST_STATE=0, STATEINF(28)%NUM_ATOMS=19,
 STATEINF(28)%NUM_STATES=5, STATEINF(29)%FIRST_ATOM=3196,
 STATEINF(29)%FIRST_CHARGE=0, STATEINF(29)%FIRST_STATE=0,
 STATEINF(29)%NUM_ATOMS=19, STATEINF(29)%NUM_STATES=5,
 STATEINF(30)%FIRST_ATOM=3398, STATEINF(30)%FIRST_CHARGE=0,
 STATEINF(30)%FIRST_STATE=0, STATEINF(30)%NUM_ATOMS=19,
 STATEINF(30)%NUM_STATES=5, STATEINF(31)%FIRST_ATOM=3759,
 STATEINF(31)%FIRST_CHARGE=175, STATEINF(31)%FIRST_STATE=10,
 STATEINF(31)%NUM_ATOMS=18, STATEINF(31)%NUM_STATES=3,
 STATEINF(32)%FIRST_ATOM=3846, STATEINF(32)%FIRST_CHARGE=0,
 STATEINF(32)%FIRST_STATE=0, STATEINF(32)%NUM_ATOMS=19,
 STATEINF(32)%NUM_STATES=5, STATEINF(33)%FIRST_ATOM=3894,
 STATEINF(33)%FIRST_CHARGE=95, STATEINF(33)%FIRST_STATE=5,
 STATEINF(33)%NUM_ATOMS=16, STATEINF(33)%NUM_STATES=5,
 STATEINF(34)%FIRST_ATOM=4151, STATEINF(34)%FIRST_CHARGE=95,
 STATEINF(34)%FIRST_STATE=5, STATEINF(34)%NUM_ATOMS=16,
 STATEINF(34)%NUM_STATES=5, STATEINF(35)%FIRST_ATOM=4296,
 STATEINF(35)%FIRST_CHARGE=95, STATEINF(35)%FIRST_STATE=5,
 STATEINF(35)%NUM_ATOMS=16, STATEINF(35)%NUM_STATES=5,
 STATEINF(36)%FIRST_ATOM=4312, STATEINF(36)%FIRST_CHARGE=95,
 STATEINF(36)%FIRST_STATE=5, STATEINF(36)%NUM_ATOMS=16,
 STATEINF(36)%NUM_STATES=5, STATEINF(37)%FIRST_ATOM=4328,
 STATEINF(37)%FIRST_CHARGE=0, STATEINF(37)%FIRST_STATE=0,
 STATEINF(37)%NUM_ATOMS=19, STATEINF(37)%NUM_STATES=5,
 STATEINF(38)%FIRST_ATOM=4347, STATEINF(38)%FIRST_CHARGE=175,
 STATEINF(38)%FIRST_STATE=10, STATEINF(38)%NUM_ATOMS=18,
 STATEINF(38)%NUM_STATES=3, STATEINF(39)%FIRST_ATOM=4396,
 STATEINF(39)%FIRST_CHARGE=95, STATEINF(39)%FIRST_STATE=5,
 STATEINF(39)%NUM_ATOMS=16, STATEINF(39)%NUM_STATES=5,
 STATEINF(40)%FIRST_ATOM=4412, STATEINF(40)%FIRST_CHARGE=95,
 STATEINF(40)%FIRST_STATE=5, STATEINF(40)%NUM_ATOMS=16,
 STATEINF(40)%NUM_STATES=5, STATEINF(41)%FIRST_ATOM=4428,
 STATEINF(41)%FIRST_CHARGE=95, STATEINF(41)%FIRST_STATE=5,
 STATEINF(41)%NUM_ATOMS=16, STATEINF(41)%NUM_STATES=5,
 STATEINF(42)%FIRST_ATOM=4521, STATEINF(42)%FIRST_CHARGE=0,
 STATEINF(42)%FIRST_STATE=0, STATEINF(42)%NUM_ATOMS=19,
 STATEINF(42)%NUM_STATES=5, STATEINF(43)%FIRST_ATOM=4725,
 STATEINF(43)%FIRST_CHARGE=0, STATEINF(43)%FIRST_STATE=0,
 STATEINF(43)%NUM_ATOMS=19, STATEINF(43)%NUM_STATES=5,
 STATEINF(44)%FIRST_ATOM=4754, STATEINF(44)%FIRST_CHARGE=0,
 STATEINF(44)%FIRST_STATE=0, STATEINF(44)%NUM_ATOMS=19,
 STATEINF(44)%NUM_STATES=5, STATEINF(45)%FIRST_ATOM=4787,
 STATEINF(45)%FIRST_CHARGE=0, STATEINF(45)%FIRST_STATE=0,
 STATEINF(45)%NUM_ATOMS=19, STATEINF(45)%NUM_STATES=5,
 STATEINF(46)%FIRST_ATOM=4937, STATEINF(46)%FIRST_CHARGE=95,
 STATEINF(46)%FIRST_STATE=5, STATEINF(46)%NUM_ATOMS=16,
 STATEINF(46)%NUM_STATES=5, STATEINF(47)%FIRST_ATOM=5001,
 STATEINF(47)%FIRST_CHARGE=0, STATEINF(47)%FIRST_STATE=0,
 STATEINF(47)%NUM_ATOMS=19, STATEINF(47)%NUM_STATES=5,
 STATEINF(48)%FIRST_ATOM=5104, STATEINF(48)%FIRST_CHARGE=0,
 STATEINF(48)%FIRST_STATE=0, STATEINF(48)%NUM_ATOMS=19,
 STATEINF(48)%NUM_STATES=5, STATEINF(49)%FIRST_ATOM=5123,
 STATEINF(49)%FIRST_CHARGE=95, STATEINF(49)%FIRST_STATE=5,
 STATEINF(49)%NUM_ATOMS=16, STATEINF(49)%NUM_STATES=5,
 STATEINF(50)%FIRST_ATOM=5179, STATEINF(50)%FIRST_CHARGE=95,
 STATEINF(50)%FIRST_STATE=5, STATEINF(50)%NUM_ATOMS=16,
 STATEINF(50)%NUM_STATES=5, STATEINF(51)%FIRST_ATOM=5215,
 STATEINF(51)%FIRST_CHARGE=95, STATEINF(51)%FIRST_STATE=5,
 STATEINF(51)%NUM_ATOMS=16, STATEINF(51)%NUM_STATES=5,
 STATEINF(52)%FIRST_ATOM=5231, STATEINF(52)%FIRST_CHARGE=95,
 STATEINF(52)%FIRST_STATE=5, STATEINF(52)%NUM_ATOMS=16,
 STATEINF(52)%NUM_STATES=5, STATEINF(53)%FIRST_ATOM=5301,
 STATEINF(53)%FIRST_CHARGE=0, STATEINF(53)%FIRST_STATE=0,
 STATEINF(53)%NUM_ATOMS=19, STATEINF(53)%NUM_STATES=5,
 STATEINF(54)%FIRST_ATOM=5474, STATEINF(54)%FIRST_CHARGE=175,
 STATEINF(54)%FIRST_STATE=10, STATEINF(54)%NUM_ATOMS=18,
 STATEINF(54)%NUM_STATES=3, STATEINF(55)%FIRST_ATOM=5511,
 STATEINF(55)%FIRST_CHARGE=95, STATEINF(55)%FIRST_STATE=5,
 STATEINF(55)%NUM_ATOMS=16, STATEINF(55)%NUM_STATES=5,
 STATEINF(56)%FIRST_ATOM=5678, STATEINF(56)%FIRST_CHARGE=175,
 STATEINF(56)%FIRST_STATE=10, STATEINF(56)%NUM_ATOMS=18,
 STATEINF(56)%NUM_STATES=3, STATEINF(57)%FIRST_ATOM=5840,
 STATEINF(57)%FIRST_CHARGE=95, STATEINF(57)%FIRST_STATE=5,
 STATEINF(57)%NUM_ATOMS=16, STATEINF(57)%NUM_STATES=5,
 STATEINF(58)%FIRST_ATOM=6050, STATEINF(58)%FIRST_CHARGE=95,
 STATEINF(58)%FIRST_STATE=5, STATEINF(58)%NUM_ATOMS=16,
 STATEINF(58)%NUM_STATES=5, STATEINF(59)%FIRST_ATOM=6135,
 STATEINF(59)%FIRST_CHARGE=175, STATEINF(59)%FIRST_STATE=10,
 STATEINF(59)%NUM_ATOMS=18, STATEINF(59)%NUM_STATES=3,
 STATEINF(60)%FIRST_ATOM=6326, STATEINF(60)%FIRST_CHARGE=0,
 STATEINF(60)%FIRST_STATE=0, STATEINF(60)%NUM_ATOMS=19,
 STATEINF(60)%NUM_STATES=5, STATEINF(61)%FIRST_ATOM=6409,
 STATEINF(61)%FIRST_CHARGE=0, STATEINF(61)%FIRST_STATE=0,
 STATEINF(61)%NUM_ATOMS=19, STATEINF(61)%NUM_STATES=5,
 STATEINF(62)%FIRST_ATOM=6652, STATEINF(62)%FIRST_CHARGE=175,
 STATEINF(62)%FIRST_STATE=10, STATEINF(62)%NUM_ATOMS=18,
 STATEINF(62)%NUM_STATES=3, STATEINF(63)%FIRST_ATOM=6746,
 STATEINF(63)%FIRST_CHARGE=0, STATEINF(63)%FIRST_STATE=0,
 STATEINF(63)%NUM_ATOMS=19, STATEINF(63)%NUM_STATES=5,
 STATEINF(64)%FIRST_ATOM=7234, STATEINF(64)%FIRST_CHARGE=95,
 STATEINF(64)%FIRST_STATE=5, STATEINF(64)%NUM_ATOMS=16,
 STATEINF(64)%NUM_STATES=5, STATEINF(65)%FIRST_ATOM=7336,
 STATEINF(65)%FIRST_CHARGE=95, STATEINF(65)%FIRST_STATE=5,
 STATEINF(65)%NUM_ATOMS=16, STATEINF(65)%NUM_STATES=5,
 STATEINF(66)%FIRST_ATOM=7451, STATEINF(66)%FIRST_CHARGE=95,
 STATEINF(66)%FIRST_STATE=5, STATEINF(66)%NUM_ATOMS=16,
 STATEINF(66)%NUM_STATES=5, STATEINF(67)%FIRST_ATOM=7491,
 STATEINF(67)%FIRST_CHARGE=0, STATEINF(67)%FIRST_STATE=0,
 STATEINF(67)%NUM_ATOMS=19, STATEINF(67)%NUM_STATES=5,
 STATEINF(68)%FIRST_ATOM=7718, STATEINF(68)%FIRST_CHARGE=0,
 STATEINF(68)%FIRST_STATE=0, STATEINF(68)%NUM_ATOMS=19,
 STATEINF(68)%NUM_STATES=5, STATEINF(69)%FIRST_ATOM=7793,
 STATEINF(69)%FIRST_CHARGE=95, STATEINF(69)%FIRST_STATE=5,
 STATEINF(69)%NUM_ATOMS=16, STATEINF(69)%NUM_STATES=5,
 STATEINF(70)%FIRST_ATOM=7883, STATEINF(70)%FIRST_CHARGE=95,
 STATEINF(70)%FIRST_STATE=5, STATEINF(70)%NUM_ATOMS=16,
 STATEINF(70)%NUM_STATES=5, STATEINF(71)%FIRST_ATOM=8021,
 STATEINF(71)%FIRST_CHARGE=0, STATEINF(71)%FIRST_STATE=0,
 STATEINF(71)%NUM_ATOMS=19, STATEINF(71)%NUM_STATES=5,
 STATEINF(72)%FIRST_ATOM=8098, STATEINF(72)%FIRST_CHARGE=0,
 STATEINF(72)%FIRST_STATE=0, STATEINF(72)%NUM_ATOMS=19,
 STATEINF(72)%NUM_STATES=5, STATEINF(73)%FIRST_ATOM=8149,
 STATEINF(73)%FIRST_CHARGE=0, STATEINF(73)%FIRST_STATE=0,
 STATEINF(73)%NUM_ATOMS=19, STATEINF(73)%NUM_STATES=5,
 STATEINF(74)%FIRST_ATOM=8291, STATEINF(74)%FIRST_CHARGE=95,
 STATEINF(74)%FIRST_STATE=5, STATEINF(74)%NUM_ATOMS=16,
 STATEINF(74)%NUM_STATES=5, STATEINF(75)%FIRST_ATOM=8341,
 STATEINF(75)%FIRST_CHARGE=95, STATEINF(75)%FIRST_STATE=5,
 STATEINF(75)%NUM_ATOMS=16, STATEINF(75)%NUM_STATES=5,
 STATEINF(76)%FIRST_ATOM=8414, STATEINF(76)%FIRST_CHARGE=95,
 STATEINF(76)%FIRST_STATE=5, STATEINF(76)%NUM_ATOMS=16,
 STATEINF(76)%NUM_STATES=5,
 STATENE=0,14.4775785124894,14.4775785124894,14.4775785124894,14.4775785124894,
 0,32.288211691664,32.288211691664,32.288211691664,32.288211691664,0,-11.7817,
 -16.27078,TRESCNT=77,
/

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Received on Sun Oct 07 2007 - 06:07:20 PDT
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