<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;">Hi Gromacs user,<br><br>I changed the version and this time it gave the following error<br>syed@linux-g1cj:~/Desktop/283> g_energy -f md283.edr -o md283-TE.xvg<br> :-) G R O M A C S (-:<br><br> Gnomes, ROck Monsters And Chili Sauce<br><br> :-) VERSION 3.3.1 (-:<br><br><br> Written by David van der Spoel, Erik Lindahl, Berk Hess, and
others.<br> Copyright (c) 1991-2000, University of Groningen, The Netherlands.<br> Copyright (c) 2001-2006, The GROMACS development team,<br> check out http://www.gromacs.org for more information.<br><br> This program is free software; you can redistribute it and/or<br> modify it under the terms of the GNU General Public License<br> as published by the Free Software Foundation; either version 2<br> of the License, or (at your option) any later
version.<br><br> :-) g_energy (-:<br><br>Option Filename Type Description<br>------------------------------------------------------------<br> -f md283.edr Input Generic energy: edr ene<br> -f2 ener.edr Input, Opt. Generic energy: edr ene<br> -s topol.tpr Input, Opt. Generic run input: tpr tpb tpa xml<br> -o md283-TE.xvg Output xvgr/xmgr file<br>-viol violaver.xvg Output, Opt. xvgr/xmgr file<br>-pairs pairs.xvg
Output, Opt. xvgr/xmgr file<br>-ora orienta.xvg Output, Opt. xvgr/xmgr file<br>-ort orientt.xvg Output, Opt. xvgr/xmgr file<br>-oda orideva.xvg Output, Opt. xvgr/xmgr file<br>-odr oridevr.xvg Output, Opt. xvgr/xmgr file<br>-odt oridevt.xvg Output, Opt. xvgr/xmgr file<br>-oten oriten.xvg Output, Opt. xvgr/xmgr file<br>-corr enecorr.xvg Output, Opt. xvgr/xmgr file<br>-vis visco.xvg Output, Opt. xvgr/xmgr file<br>-ravg runavgdf.xvg Output, Opt. xvgr/xmgr file<br><br> Option Type Value Description<br>------------------------------------------------------<br> -[no]h bool no Print help info and
quit<br> -nice int 19 Set the nicelevel<br> -b time 0 First frame (ps) to read from trajectory<br> -e time 0 Last frame (ps) to read from trajectory<br> -[no]w bool no View output xvg, xpm, eps and pdb files<br> -[no]xvgr bool yes Add specific codes (legends etc.) in the output<br> xvg files for the xmgrace program<br> -[no]fee bool no
Do a free energy estimate<br> -fetemp real 300 Reference temperature for free energy calculation<br> -zero real 0 Subtract a zero-point energy<br> -[no]sum bool no Sum the energy terms selected rather than display<br> them all<br> -[no]dp bool no Print energies in high precision<br> -[no]mutot bool no Compute the total dipole moment from
the<br> components<br> -skip int 0 Skip number of frames between data points<br> -[no]aver bool no Print also the X1,t and sigma1,t, only if only 1<br> energy is requested<br> -nmol int 1 Number of molecules in your sample: the energies<br> are
divided by this number<br> -ndf int 3 Number of degrees of freedom per molecule.<br> Necessary for calculating the heat capacity<br> -[no]fluc bool no Calculate autocorrelation of energy fluctuations<br> rather than energy itself<br> -[no]orinst bool no Analyse instantaneous orientation data<br> -[no]ovec bool no Also plot the eigenvectors with -oten<br>
-acflen int -1 Length of the ACF, default is half the number of<br> frames<br>-[no]normalize bool yes Normalize ACF<br> -P enum 0 Order of Legendre polynomial for ACF (0 indicates<br> none): 0, 1, 2 or 3<br> -fitfn enum none Fit function: none, exp, aexp, exp_exp,
vac,<br> exp5, exp7 or exp9<br> -ncskip int 0 Skip N points in the output file of correlation<br> functions<br> -beginfit real 0 Time where to begin the exponential fit of the<br> correlation function<br> -endfit real -1 Time where to end the exponential fit of
the<br> correlation function, -1 is till the end<br><br>Opened md283.edr as single precision energy file<br><br> Select the terms you want from the following list<br>-----------------------------------------------------<br>Angle Proper-Dih. Ryckaert-Bell. LJ-14 <br>Coulomb-14 LJ-(SR) LJ-(LR) Coulomb-(SR) <br>Coul.-recip. Position-Rest. Potential
Kinetic-En. <br>Total-Energy Temperature Pressure-(bar) Box-X <br>Box-Y Box-Z Volume Density-(SI) <br>pV Vir-XX Vir-XY Vir-XZ <br>Vir-YX Vir-YY
Vir-YZ Vir-ZX <br>Vir-ZY Vir-ZZ Pres-XX-(bar) Pres-XY-(bar) <br>Pres-XZ-(bar) Pres-YX-(bar) Pres-YY-(bar) Pres-YZ-(bar) <br>Pres-ZX-(bar) Pres-ZY-(bar) Pres-ZZ-(bar) #Surf*SurfTen <br>Pcoupl-Mu-XX Pcoupl-Mu-YY Pcoupl-Mu-ZZ Mu-X <br>Mu-Y Mu-Z
T-Protein T-Non-Protein <br>Lamb-Protein Lamb-Non-Protein <br><br>Total-Energy<br><br>-------------------------------------------------------<br>Program g_energy, VERSION 3.3.1<br>Source code file: futil.c, line: 308<br><br>File input/output error:<br>md283-TE.xvg<br>-------------------------------------------------------<br><br>"No One Could Foresee the End That Came So Fast" (Slayer)<br><br>syed@linux-g1cj:~/Desktop/283> <br><br> <div><strong><font color="#007f40">Regards,<br>LAL BADSHAH <br></font></strong></div><strong><font color="#007f40"></font></strong></td></tr></table><br>
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