xi zhao wrote:
I would like to run a simulation of a pentamers in a POPC membrane, and
using new inflategro with doughnut mode, but I have met similar result
as the links
http://lists.gromacs.org/pipermail/gmx-users/2010-January/047977.html ,I also
<http://lists.gromacs.org/pipermail/gmx-users/2010-January/047977.html ,I also>
got a lot of errors about uninitialized values. When the script
finishes, the membrane is rescaled, but the protein is untouched in the
corner of the new box. Please give me some suggestions! Thank you in
advance!
> best regards!
I think the problem comes from pattern matching in the script. With large
bilayers, the atom names and numbers will not be split correctly; this could be
causing a problem for you. I'd again suggest that you contact the developer of
the program and discuss this issue, as it is not really a Gromacs problem and
only a few people on this list really use such programs. I think you'll find a
resolution faster that way.
-Justin
4
<http://cn.webmessenger.yahoo.com/index.php?t=1&to=eWlkPXpoYW94aWl0YzIwMDI-&sig=703fa929658518b2720b087c59cd85f2dabf8844>
--- *10年4月9日，周五, Justin A. Lemkul /<jalem...@vt.edu>/* 写道：
发件人: Justin A. Lemkul <jalem...@vt.edu>
主题: Re: [gmx-users] InflateGRO and pentamer protein simulation
收件人: "Discussion list for GROMACS users" <gmx-users@gromacs.org>
日期: 2010年4月9日,周五,上午2:14
xi zhao wrote:
>
>
> Dear sir :
> I want to a pentamer membrane protein, when I used InflateGRO.pl
with /DOUGHNUT Mode, the results were wrong, please help me! /
If you want any useful help, you'll have to do a whole lot better
than simply saying "the results were wrong." No one on this list
will have any idea what you mean. If you believe there is some
error in the script itself, you're better off contacting its author.
-Justin
> 4
<http://cn.webmessenger.yahoo.com/index.php?t=1&to=eWlkPXpoYW94aWl0YzIwMDI-&sig=703fa929658518b2720b087c59cd85f2dabf8844
<http://cn.webmessenger.yahoo.com/index.php?t=1&to=eWlkPXpoYW94aWl0YzIwMDI-&sig=703fa929658518b2720b087c59cd85f2dabf8844>>show
" [u...@localhost protein-tutorial]$ perl inflategro.txt kkr.gro 4
POPC 14 kk_inflated.gro 5 area.dat doughnut protein_subunits
> Doughnut mode activated. Protein coordinates will be translated
by subunit ....
> Reading.....
> Reading chain identifiers....
> Subunit 1: atom 1 to atom 3238
> Subunit 2: atom 3239 to atom 6476
> Subunit 3: atom 6477 to atom 9714
> Subunit 4: atom 9715 to atom 12952
> Subunit 5: atom 12953 to atom 16190
> There are 5 protein subunits....
> Scaling lipids....
> There are 512 lipids...
> with 65 atoms per lipid..
> Determining upper and lower leaflet...
> 256 lipids in the upper...
> 256 lipids in the lower leaflet
> Checking for overlap....
> ...this might actually take a while...
> .......
> Argument "N4" isn't numeric in printf at inflategro.txt line 708,
<CHAINS> line 5.
> Argument "C5" isn't numeric in printf at inflategro.txt line 708,
<CHAINS> line 5.
> Argument "C6" isn't numeric in printf at inflategro.txt line 708,
<CHAINS> line 5.
> Argument "O7" isn't numeric in printf at inflategro.txt line 708,
<CHAINS> line 5.
> Argument "P8" isn't numeric in printf at inflategro.txt line 708,
<CHAINS> line 5.
> Argument "O9" isn't numeric in printf at inflategro.txt line 708,
<CHAINS> line 5.
> Argument "A1" isn't numeric in printf at inflategro.txt line 708,
<CHAINS> line 5.
> Argument "A2" isn't numeric in printf at inflategro.txt line 708,
<CHAINS> line 5.
> Argument "C1" isn't numeric in printf at inflategro.txt line 708,
<CHAINS> line 5.
> Argument "C2" isn't numeric in printf at inflategro.txt line 708,
<CHAINS> line 5.
> Argument "C3" isn't numeric in printf at inflategro.txt line 708,
<CHAINS> line 5.
> Argument "N4" isn't numeric in printf at inflategro.txt line 708,
<CHAINS> line 5.
> Argument "C5" isn't numeric in printf at inflategro.txt line 708,
<CHAINS> line 5.
> Argument "C6" isn't numeric in printf at inflategro.txt line 708,
<CHAINS> line 5.
> Argument "O7" isn't numeric in printf at inflategro.txt line 708,
<CHAINS> line 5.
> Argument "P8" isn't numeric in printf at inflategro.txt line 708,
<CHAINS> line 5.
> Argument "O9" isn't numeric in printf at inflategro.txt line 708,
<CHAINS> line 5.
> Argument "A1" isn't numeric in printf at inflategro.txt line 708,
<CHAINS> line 5.
> Argument "A2" isn't numeric in printf at inflategro.txt line 708,
<CHAINS> line 5.
> Calculating Area per lipid...
> Protein X-min/max: 23 105
> Protein Y-min/max: 18 100
> X-range: 82 A Y-range: 82 A
> Building 82 X 82 2D grid on protein coordinates...
> Calculating area occupied by protein..
> full TMD..
> upper TMD....
> lower TMD....
> Area per protein: 49 nm^2
> Area per lipid: 9.83158146861789 nm^2
> Area per protein, upper half: 38.75 nm^2
> Area per lipid, upper leaflet : 9.79362516645161 nm^2
> Area per protein, lower half: 45.75 nm^2
> Area per lipid, lower leaflet : 9.92548787409836 nm^2
> Writing Area per lipid...
> Done!
>
>
>
-- ========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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