[gmx-users] gnuplot

andrea spitaleri spitaleri.andrea at hsr.it
Fri Jul 8 10:38:16 CEST 2011


Hi,
in gnuplot first you must neglect the lines starting with @ # &

gnuplot> set datafile commentschars "#@&"


then you can plot the xvg file

and


On 07/08/2011 10:35 AM, manoj gadhwal wrote:
> Hello to all,
> ������������������ I am using the Gromacs 4.5.3 in Centos-5. When I tried to open the/*.xvg*/ file
> by gnuplot it shown the error. I am attaching the gnuplot error and the data of .xvg file. It show
> that line 9:invalid character. Please help me.
>
> Thanks in advance.
> *
> gnuplot error:*
>
> gnuplot> load "/home/ujj/Ligand/ligand_nvt_potential.xvg"
>
> gnuplot> @��� title "Gromacs Energies"
> �������� ^
> �������� "/home/ujj/Ligand/ligand_nvt_potential.xvg", line 9: invalid character
> *
>
> .xvg file:*
>
> # This file was created Fri Jul� 8 13:48:25 2011
> # by the following command:
> # /usr/local/gromacs/bin/g_energy -f ligand_nvt.edr -o ligand_nvt_potential.xvg
> #
> # g_energy is part of G R O M A C S:
> #
> # Gromacs Runs One Microsecond At Cannonball Speeds
> #
> @��� title "Gromacs Energies"
> @��� xaxis� label "Time (ps)"
> @��� yaxis� label "(kJ/mol)"
> @TYPE xy
> @ view 0.15, 0.15, 0.75, 0.85
> @ legend on
> @ legend box on
> @ legend loctype view
> @ legend 0.78, 0.8
> @ legend length 2
> @ s0 legend "Potential"
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> �� 84.600000� -242717.125000
> �� 84.800000� -242913.640625
> �� 85.000000� -242669.765625
> �� 85.200000� -242401.250000
> �� 85.400000� -242348.406250
> �� 85.600000� -242784.156250
> �� 85.800000� -242745.500000
> �� 86.000000� -242784.656250
> �� 86.200000� -243099.718750
> �� 86.400000� -242406.406250
> �� 86.600000� -242662.343750
> �� 86.800000� -242972.187500
> �� 87.000000� -242597.468750
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> �� 87.400000� -243023.015625
> �� 87.600000� -242043.343750
> �� 87.800000� -242404.500000
> �� 88.000000� -243317.437500
> �� 88.200000� -242743.218750
> �� 88.400000� -242238.062500
> �� 88.600000� -243149.500000
> �� 88.800000� -242657.828125
> �� 89.000000� -243042.765625
> �� 89.200000� -242832.234375
> �� 89.400000� -243271.843750
> �� 89.600000� -242982.343750
> �� 89.800000� -243330.437500
> �� 90.000000� -242721.750000
> �� 90.200000� -242591.250000
> �� 90.400000� -242654.218750
> �� 90.600000� -242769.531250
> �� 90.800000� -242789.515625
> �� 91.000000� -242482.546875
> �� 91.200000� -243028.453125
> �� 91.400000� -242403.093750
> �� 91.600000� -242254.640625
> �� 91.800000� -241645.968750
> �� 92.000000� -242278.046875
> �� 92.200000� -242161.531250
> �� 92.400000� -242242.656250
> �� 92.600000� -242428.156250
> �� 92.800000� -243514.468750
> �� 93.000000� -243319.765625
> �� 93.200000� -243183.281250
> �� 93.400000� -242671.921875
> �� 93.600000� -242763.046875
> �� 93.800000� -242586.640625
> �� 94.000000� -242565.281250
> �� 94.200000� -242145.234375
> �� 94.400000� -242566.500000
> �� 94.600000� -242382.468750
> �� 94.800000� -242301.437500
> �� 95.000000� -242574.390625
> �� 95.200000� -242128.531250
> �� 95.400000� -241968.015625
> �� 95.600000� -242318.781250
> �� 95.800000� -242614.875000
> �� 96.000000� -243034.734375
> �� 96.200000� -243061.171875
> �� 96.400000� -242386.781250
> �� 96.600000� -242364.687500
> �� 96.800000� -241825.093750
> �� 97.000000� -242219.500000
> �� 97.200000� -242616.296875
> �� 97.400000� -242946.593750
> �� 97.600000� -242282.437500
> �� 97.800000� -242090.421875
> �� 98.000000� -241557.671875
> �� 98.200000� -242052.671875
> �� 98.400000� -242357.828125
> �� 98.600000� -242622.953125
> �� 98.800000� -242419.546875
> �� 99.000000� -242963.156250
> �� 99.200000� -242370.125000
> �� 99.400000� -242272.656250
> �� 99.600000� -242551.593750
> �� 99.800000� -242698.000000
> � 100.000000� -242706.312500
>
>
>
> --
> Manoj Kumar Gadhwal (M. Pharma),
> Research Schloar,
> Prin. K. M. Kundnani College of Pharmacy,
> Colaba, Mumbai-05.
> Cont. No. +91 9769051866

-- 
-------------------------------------------------------------
Andrea Spitaleri PhD
Dulbecco Telethon Institute c/o Raffaele Scientific Institute
Biomolecular NMR Laboratory Dibit2 Basilica 3A2
Via Olgettina 58
20132 Milano
Italy
Tel: 0039-0226434348
Fax: 0039-0226434153
http://sites.google.com/site/andreaspitaleri/
http://www.linkedin.com/in/andreaspitaleri
-------------------------------------------------------------

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