AMBER Archive (2009)

Subject: Re: [AMBER] Beginner question

From: Heath Watts (hwatts_at_geosc.psu.edu)
Date: Fri Feb 13 2009 - 19:19:44 CST

Thanks for your help.

On Fri, Feb 13, 2009 at 4:24 PM, Carlos Simmerling <
carlos.simmerling_at_gmail.com> wrote:

> I suggest building models with standard Amber residues first- like an
> amino acid.
> get those working so you are comfortable making your own files. then,
> if you want to do glucose you will need to (1) tell leap what force
> field to use and (2) probably change your pdb file so the residue info
> is not "UNK" but instead matches the name of glucose in the force
> field you are using. you might run into more problems then, but at
> least you will get you farther and perhaps see more error messages.
>
>
>
> On Fri, Feb 13, 2009 at 4:18 PM, Heath Watts <hwatts_at_geosc.psu.edu> wrote:
> > Hi,
> > I've worked through Ross Walker's tutorials and they were great. Now, I'm
> > trying to build a simple model of my own to run through the process. I
> build
> > a model of D-glucose in Cerius 2 and saved it as a PDB file. I then
> started
> > AMBER and used the loadpdb command. When the structure loads into AMBER,
> I'm
> > getting the following message:
> >
> >
> >> glucose=loadpdb "glucose.pdb"
> > Loading PDB file: ./glucose.pdb
> > Unknown residue: UNK number: 0 type: Terminal/last
> > ..relaxing end constraints to try for a dbase match
> > -no luck
> > Creating new UNIT for residue: UNK sequence: 0
> > Created a new atom named: C2 within residue: .R<UNK 0>
> > Created a new atom named: C3 within residue: .R<UNK 0>
> > Created a new atom named: C4 within residue: .R<UNK 0>
> > Created a new atom named: C5 within residue: .R<UNK 0>
> > Created a new atom named: C6 within residue: .R<UNK 0>
> > Created a new atom named: O7 within residue: .R<UNK 0>
> > Created a new atom named: O12 within residue: .R<UNK 0>
> > Created a new atom named: H13 within residue: .R<UNK 0>
> > Created a new atom named: H15 within residue: .R<UNK 0>
> > Created a new atom named: O16 within residue: .R<UNK 0>
> > Created a new atom named: O17 within residue: .R<UNK 0>
> > Created a new atom named: H18 within residue: .R<UNK 0>
> > Created a new atom named: H19 within residue: .R<UNK 0>
> > Created a new atom named: O20 within residue: .R<UNK 0>
> > Created a new atom named: C21 within residue: .R<UNK 0>
> > Created a new atom named: H22 within residue: .R<UNK 0>
> > Created a new atom named: O23 within residue: .R<UNK 0>
> > Created a new atom named: H26 within residue: .R<UNK 0>
> > Created a new atom named: H27 within residue: .R<UNK 0>
> > Created a new atom named: H28 within residue: .R<UNK 0>
> > Created a new atom named: H29 within residue: .R<UNK 0>
> > Created a new atom named: H30 within residue: .R<UNK 0>
> > Created a new atom named: H31 within residue: .R<UNK 0>
> > Created a new atom named: H32 within residue: .R<UNK 0>
> > total atoms in file: 24
> > The file contained 24 atoms not in residue templates
> >
> > When I type:
> > edit glucose
> > The model loads, but the bonds are not there. Because of this, I am not
> able
> > to make the impcrd file. How can I make the pbd file so AMBER recognizes
> its
> > residue templates?
> >
> > Here is the PDB I built:
> > REMARK 4 Mode COMPLIES WITH FORMAT V. 2.0
> > HETATM 1 C2 UNK 0 -1.221 0.492 -0.696 1.00 0.00
> > C
> > HETATM 2 C3 UNK 0 -0.143 -0.104 -0.025 1.00 0.00
> > C
> > HETATM 3 C4 UNK 0 0.958 0.757 -0.069 1.00 0.00
> > C
> > HETATM 4 C5 UNK 0 1.255 1.005 -1.410 1.00 0.00
> > C
> > HETATM 5 C6 UNK 0 0.132 1.571 -2.028 1.00 0.00
> > C
> > HETATM 6 O7 UNK 0 -0.889 0.750 -1.939 1.00 0.00
> > O
> > HETATM 7 O12 UNK 0 -0.153 2.708 -1.464 1.00 0.00
> > O
> > HETATM 8 3H1 UNK 0 0.329 1.725 -2.947 1.00 0.00
> > H
> > HETATM 9 5H1 UNK 0 1.994 1.604 -1.472 1.00 0.00
> > H
> > HETATM 10 O16 UNK 0 1.552 -0.112 -2.005 1.00 0.00
> > O
> > HETATM 11 O17 UNK 0 0.675 1.877 0.530 1.00 0.00
> > O
> > HETATM 12 8H1 UNK 0 1.705 0.350 0.360 1.00 0.00
> > H
> > HETATM 13 9H1 UNK 0 -0.383 -0.277 0.881 1.00 0.00
> > H
> > HETATM 14 O20 UNK 0 0.160 -1.224 -0.611 1.00 0.00
> > O
> > HETATM 15 C21 UNK 0 -1.593 1.673 -0.042 1.00 0.00
> > C
> > HETATM 16 2H2 UNK 0 -1.961 -0.108 -0.690 1.00 0.00
> > H
> > HETATM 17 O23 UNK 0 -2.591 2.219 -0.672 1.00 0.00
> > O
> > HETATM 18 6H2 UNK 0 0.514 3.232 -1.531 1.00 0.00
> > H
> > HETATM 19 7H2 UNK 0 0.888 -0.643 -1.956 1.00 0.00
> > H
> > HETATM 20 8H2 UNK 0 1.344 2.400 0.485 1.00 0.00
> > H
> > HETATM 21 9H2 UNK 0 -0.512 -1.746 -0.590 1.00 0.00
> > H
> > HETATM 22 0H3 UNK 0 -1.849 1.475 0.854 1.00 0.00
> > H
> > HETATM 23 1H3 UNK 0 -0.856 2.275 -0.034 1.00 0.00
> > H
> > HETATM 24 2H3 UNK 0 -2.356 2.395 -1.472 1.00 0.00
> > H
> > TER 25 UNK 0
> > END
> >
> > I realize that it contains no connectivity, but I've used pdb files from
> > other sources too, and the results are the same,except the bonds are
> > visible, but I still can't make an impcrd file. Here is one of those
> > downloaded pdb files:
> >
> > COMPND
> > REMARK 1 PDB to MMOD atom-numbering translation table; the mmod numbers
> > REMARK 1 pertain to the .dat file from which this file was created,
> > REMARK 1 not to one created from this file:
> > REMARK 1 PDB: 1 2 3 4 5 6 7 8 9
> > REMARK 1 MMOD: 1 2 3 4 5 6 7 8 9 /
> > REMARK 1 PDB: 10 11 12 13 14 15 16 17 18
> > REMARK 1 MMOD: 10 11 23 12 13 14 15 16 17 /
> > REMARK 1 PDB: 19 20 21 22 23 24
> > REMARK 1 MMOD: 18 19 20 21 22 24 /
> > HETATM 1 C01 UNK A 1 -10.447 3.465 0.000 0.00 0.00 0
> > HETATM 2 C02 UNK A 1 -11.071 4.006 1.273 0.00 0.00 0
> > HETATM 3 C03 UNK A 1 -12.577 4.148 1.128 0.00 0.00 0
> > HETATM 4 C04 UNK A 1 -12.891 4.988 -0.105 0.00 0.00 0
> > HETATM 5 C05 UNK A 1 -12.200 4.411 -1.349 0.00 0.00 0
> > HETATM 6 O06 UNK A 1 -10.802 4.239 -1.130 0.00 0.00 0
> > HETATM 7 O07 UNK A 1 -10.803 3.104 2.323 0.00 0.00 0
> > HETATM 8 O08 UNK A 1 -13.072 4.770 2.296 0.00 0.00 0
> > HETATM 9 O09 UNK A 1 -14.294 4.984 -0.281 0.00 0.00 0
> > HETATM 10 C10 UNK A 1 -12.311 5.317 -2.577 0.00 0.00 0
> > HETATM 11 O11 UNK A 1 -13.660 5.466 -2.961 0.00 0.00 0
> > HETATM 12 O23 UNK A 1 -9.045 3.478 0.138 0.00 0.00 0
> > HETATM 13 H12 UNK A 1 -9.995 3.339 2.755 0.00 0.00 0
> > HETATM 14 H13 UNK A 1 -12.863 4.206 3.024 0.00 0.00 0
> > HETATM 15 H14 UNK A 1 -13.704 6.000 -3.739 0.00 0.00 0
> > HETATM 16 H15 UNK A 1 -10.793 2.419 -0.156 0.00 0.00 0
> > HETATM 17 H16 UNK A 1 -10.626 4.997 1.513 0.00 0.00 0
> > HETATM 18 H17 UNK A 1 -13.037 3.141 1.020 0.00 0.00 0
> > HETATM 19 H18 UNK A 1 -12.542 6.032 0.061 0.00 0.00 0
> > HETATM 20 H19 UNK A 1 -12.653 3.423 -1.588 0.00 0.00 0
> > HETATM 21 H20 UNK A 1 -14.475 5.505 -1.044 0.00 0.00 0
> > HETATM 22 H21 UNK A 1 -11.886 6.317 -2.335 0.00 0.00 0
> > HETATM 23 H22 UNK A 1 -11.738 4.866 -3.418 0.00 0.00 0
> > HETATM 24 H24 UNK A 1 -8.822 2.951 0.906 0.00 0.00 0
> > CONECT 1 2 6 12 16
> > CONECT 2 1 3 7 17
> > CONECT 3 2 4 8 18
> > CONECT 4 3 5 9 19
> > CONECT 5 4 6 10 20
> > CONECT 6 5 1
> > CONECT 7 2 13
> > CONECT 8 3 14
> > CONECT 9 4 21
> > CONECT 10 5 11 22 23
> > CONECT 11 10 15
> > CONECT 12 1 24
> > CONECT 13 7
> > CONECT 14 8
> > CONECT 15 11
> > CONECT 16 1
> > CONECT 17 2
> > CONECT 18 3
> > CONECT 19 4
> > CONECT 20 5
> > CONECT 21 9
> > CONECT 22 10
> > CONECT 23 10
> > CONECT 24 12
> > END
> >
> > Any help is greatly appreicated. I'd really like to learn how to move
> models
> > that I've built into AMBER.
> > Thanks,
> > Heath
> > _______________________________________________
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> > AMBER_at_ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
> >
>
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