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Hi Eudes,<br>I do not know how work CHARMM force field, but if you use the following PDB file<br>for your dipeptide using OPLS-AA force field, you can obtain good results!.<br><br><br>ATOM 1 N PHE 1 0.000 0.000 0.000 1.00 0.00<br>ATOM 2 H1 PHE 1 -0.940 0.000 -0.330 1.00 0.00<br>ATOM 3 H2 PHE 1 0.470 0.820 -0.330 1.00 0.00<br>ATOM 4 H3 PHE 1 0.470 -0.820 -0.330 1.00 0.00<br>ATOM 5 CA PHE 1 0.000 0.000 1.460 1.00 0.00<br>ATOM 6 HA PHE 1 -0.500 0.920 1.790 1.00 0.00<br>ATOM 7 CB PHE 1 -0.780 -1.200 1.990 1.00 0.00<br>ATOM 8 HB1 PHE 1 -0.340 -2.120 1.570 1.00 0.00<br>ATOM 9 HB2 PHE 1 -0.670 -1.250 3.080 1.00 0.00<br>ATOM 10 CG PHE 1 -2.240 -1.170 1.650 1.00 0.00<br>ATOM 11 CD1 PHE 1 -3.140 -0.480 2.450 1.00 0.00<br>ATOM 12 HD1 PHE 1 -2.770 0.040 3.340 1.00 0.00<br>ATOM 13 CD2 PHE 1 -2.730 -1.830 0.530 1.00 0.00<br>ATOM 14 HD2 PHE 1 -2.030 -2.380 -0.120 1.00 0.00<br>ATOM 15 CE1 PHE 1 -4.490 -0.450 2.140 1.00 0.00<br>ATOM 16 HE1 PHE 1 -5.180 0.100 2.790 1.00 0.00<br>ATOM 17 CE2 PHE 1 -4.070 -1.800 0.220 1.00 0.00<br>ATOM 18 HE2 PHE 1 -4.440 -2.330 -0.670 1.00 0.00<br>ATOM 19 CZ PHE 1 -4.950 -1.110 1.020 1.00 0.00<br>ATOM 20 HZ PHE 1 -6.020 -1.090 0.780 1.00 0.00<br>ATOM 21 C PHE 1 1.400 0.000 2.020 1.00 0.00<br>ATOM 22 O PHE 1 2.160 -0.950 1.880 1.00 0.00<br>ATOM 23 N PHE 2 1.710 1.140 2.660 1.00 0.00<br>ATOM 24 H PHE 2 0.990 1.860 2.700 1.00 0.00<br>ATOM 25 CA PHE 2 3.020 1.330 3.260 1.00 0.00<br>ATOM 26 HA PHE 2 3.770 1.260 2.460 1.00 0.00<br>ATOM 27 CB PHE 2 3.100 2.720 3.900 1.00 0.00<br>ATOM 28 HB1 PHE 2 2.290 2.820 4.630 1.00 0.00<br>ATOM 29 HB2 PHE 2 4.050 2.800 4.460 1.00 0.00<br>ATOM 30 CG PHE 2 3.020 3.850 2.920 1.00 0.00<br>ATOM 31 CD1 PHE 2 4.150 4.290 2.250 1.00 0.00<br>ATOM 32 HD1 PHE 2 5.120 3.820 2.450 1.00 0.00<br>ATOM 33 CD2 PHE 2 1.810 4.460 2.650 1.00 0.00<br>ATOM 34 HD2 PHE 2 0.900 4.120 3.160 1.00 0.00<br>ATOM 35 CE1 PHE 2 4.070 5.330 1.340 1.00 0.00<br>ATOM 36 HE1 PHE 2 4.980 5.670 0.830 1.00 0.00<br>ATOM 37 CE2 PHE 2 1.730 5.500 1.740 1.00 0.00<br>ATOM 38 HE2 PHE 2 0.760 5.980 1.540 1.00 0.00<br>ATOM 39 CZ PHE 2 2.860 5.940 1.090 1.00 0.00<br>ATOM 40 HZ PHE 2 2.800 6.760 0.360 1.00 0.00<br>ATOM 41 C PHE 2 3.320 0.260 4.290 1.00 0.00<br>ATOM 42 O1 PHE 2 2.370 -0.690 4.490 1.00 0.00<br>ATOM 43 O2 PHE 2 4.520 0.340 4.920 1.00 0.00<br><br>By<br>Osmair<br>Federal University of Sao Carlos - Brazil<br><br><hr id="stopSpelling">Date: Thu, 26 Aug 2010 13:14:20 -0300<br>Subject: Re: [gmx-users] Dipeptide generation problem [Justin]<br>From: fileti@ufabc.edu.br<br>To: gmx-users@gromacs.org<br><br><div>Olá Justin, </div><div>thank you for responding to my post. I had tried what you mentioned before. </div><div>All I get is that the some atoms are missing (see error message in the </div><div>link <a href="https://sites.google.com/site/fileti/" target="_blank">https://sites.google.com/site/fileti/</a> ).</div>
<div>In fact, as I just want NH3+ (from LYS) and COO- (from ASP), the other atoms are not included </div><div>in PDB file and this can give error. If I put everything into the same group ("1" for example) many </div>
<div>of the atoms are deleted by pdb2gmx because they are duplicates.</div><div><br></div><div>In fact I still do not quite understand the logic of creating a PDB from the aminoacid residues. </div><div>I've read some tips on the list but still I could not understand.</div>
<div><br></div><div>That's it. If you have any suggestion, it will be very useful.</div><div><br></div><div>Até mais</div><div>eef</div>_______________________________________<br>Eudes Eterno Fileti<br>Centro de Ciências Naturais e Humanas<br>
Universidade Federal do ABC — CCNH<br>Av. dos Estados, 5001<br>Santo André - SP - Brasil<br>CEP 09210-971<br>+55.11.4996-0196<br><a href="http://fileti.ufabc.edu.br" target="_blank">http://fileti.ufabc.edu.br</a><br>
<br><br><div class="ecxgmail_quote"><blockquote class="ecxgmail_quote" style="border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
------------------------------<br>
<br>
Message: 2<br>
Date: Thu, 26 Aug 2010 09:32:06 -0300<br>
From: Eudes Fileti <<a href="mailto:fileti@ufabc.edu.br">fileti@ufabc.edu.br</a>><br>
Subject: [gmx-users] Dipeptide generation problem<br>
To: <a href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a><br>
Message-ID:<br>
<AANLkTikWxuC1g8fQ=fqnPfiXSWaDSTsPha=<a href="mailto:9QjPTDY38@mail.gmail.com">9QjPTDY38@mail.gmail.com</a>><br>
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Hello everybody,<br>
I'm trying to create a dipeptide (L-PHE-L-PHE) from the PHE CHARMM residue.<br>
This dipeptide has a positively charged site (NH3+) and a negatively charged<br>
site (COO-).<br>
My PDB file ( <a href="https://sites.google.com/site/fileti/" target="_blank">https://sites.google.com/site/fileti/</a> ) does not seem to be<br>
consistent<br>
and produces error when I execute pdb2gmx.<br>
<br>
The link above presents the PDB and the error message from pdb2gmx<br>
(which I have not found similar in the forum).<br>
<br>
Could someone give me a hand with that?<br>
<br>
Bests<br>
eef<br>
_______________________________________<br>
Eudes Eterno Fileti<br>
Centro de Ciências Naturais e Humanas<br>
Universidade Federal do ABC — CCNH<br>
Av. dos Estados, 5001<br>
Santo André - SP - Brasil<br>
CEP 09210-971<br>
+55.11.4996-0196<br>
<a href="http://fileti.ufabc.edu.br" target="_blank">http://fileti.ufabc.edu.br</a><br>
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Message: 3<br>
Date: Thu, 26 Aug 2010 08:36:24 -0400<br>
From: "Justin A. Lemkul" <<a href="mailto:jalemkul@vt.edu">jalemkul@vt.edu</a>><br>
Subject: Re: [gmx-users] Dipeptide generation problem<br>
To: Discussion list for GROMACS users <<a href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a>><br>
Message-ID: <<a href="mailto:4C765FC8.4020306@vt.edu">4C765FC8.4020306@vt.edu</a>><br>
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<br>
<br>
<br>
Eudes Fileti wrote:<br>
> Hello everybody,<br>
> I'm trying to create a dipeptide (L-PHE-L-PHE) from the PHE CHARMM residue.<br>
> This dipeptide has a positively charged site (NH3+) and a negatively<br>
> charged site (COO-).<br>
> My PDB file ( <a href="https://sites.google.com/site/fileti/" target="_blank">https://sites.google.com/site/fileti/</a> ) does not seem to<br>
> be consistent<br>
> and produces error when I execute pdb2gmx.<br>
><br>
> The link above presents the PDB and the error message from pdb2gmx<br>
> (which I have not found similar in the forum).<br>
><br>
> Could someone give me a hand with that?<br>
><br>
<br>
Your .pdb file contains various broken residues (ASP, LYS) and non-sequential<br>
numbering (i.e., those broken residues are all numbered 1). Clean up the .pdb<br>
and try again.<br>
<br>
-Justin<br>
<br>
> Bests<br>
> eef<br>
> _______________________________________<br>
> Eudes Eterno Fileti<br>
> Centro de Ciências Naturais e Humanas<br>
> Universidade Federal do ABC — CCNH<br>
> Av. dos Estados, 5001<br>
> Santo André - SP - Brasil<br>
> CEP 09210-971<br>
> +55.11.4996-0196<br>
> <a href="http://fileti.ufabc.edu.br" target="_blank">http://fileti.ufabc.edu.br</a><br>
><br>
<br>
--<br>
========================================<br>
<br>
Justin A. Lemkul<br>
Ph.D. Candidate<br>
ICTAS Doctoral Scholar<br>
MILES-IGERT Trainee<br>
Department of Biochemistry<br>
Virginia Tech<br>
Blacksburg, VA<br>
jalemkul[at]<a href="http://vt.edu" target="_blank">vt.edu</a> | (540) 231-9080<br>
<a href="http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin" target="_blank">http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin</a><br>
<br>
========================================<br><br></blockquote></div>
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