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- vytautas@debian:~/MD/hCA2-lig_Juri$ ~/bin/gromacs/gromacs-4.6.3/src/tools/g_lie -f md.edr -o lie.xvg -ligand SUA
- :-) G R O M A C S (-:
- Georgetown Riga Oslo Madrid Amsterdam Chisinau Stockholm
- :-) VERSION 4.6.3 (-:
- Contributions from Mark Abraham, Emile Apol, Rossen Apostolov,
- Herman J.C. Berendsen, Aldert van Buuren, PƤr Bjelkmar,
- Rudi van Drunen, Anton Feenstra, Gerrit Groenhof, Christoph Junghans,
- Peter Kasson, Carsten Kutzner, Per Larsson, Pieter Meulenhoff,
- Teemu Murtola, Szilard Pall, Sander Pronk, Roland Schulz,
- Michael Shirts, Alfons Sijbers, Peter Tieleman,
- Berk Hess, David van der Spoel, and Erik Lindahl.
- Copyright (c) 1991-2000, University of Groningen, The Netherlands.
- Copyright (c) 2001-2012,2013, The GROMACS development team at
- Uppsala University & The Royal Institute of Technology, Sweden.
- check out http://www.gromacs.org for more information.
- This program is free software; you can redistribute it and/or
- modify it under the terms of the GNU Lesser General Public License
- as published by the Free Software Foundation; either version 2.1
- of the License, or (at your option) any later version.
- :-) /home/vytautas/bin/gromacs/gromacs-4.6.3/src/tools/g_lie (-:
- Option Filename Type Description
- ------------------------------------------------------------
- -f md.edr Input Energy file
- -o lie.xvg Output xvgr/xmgr file
- Option Type Value Description
- ------------------------------------------------------
- -[no]h bool no Print help info and quit
- -[no]version bool no Print version info and quit
- -nice int 19 Set the nicelevel
- -b time 0 First frame (ps) to read from trajectory
- -e time 0 Last frame (ps) to read from trajectory
- -dt time 0 Only use frame when t MOD dt = first time (ps)
- -[no]w bool no View output .xvg, .xpm, .eps and .pdb files
- -xvg enum xmgrace xvg plot formatting: xmgrace, xmgr or none
- -Elj real 0 Lennard-Jones interaction between ligand and
- solvent
- -Eqq real 0 Coulomb interaction between ligand and solvent
- -Clj real 0.181 Factor in the LIE equation for Lennard-Jones
- component of energy
- -Cqq real 0.5 Factor in the LIE equation for Coulomb component
- of energy
- -ligand string SUA Name of the ligand in the energy file
- Opened md.edr as single precision energy file
- Using the following energy terms:
- LJ:
- Coul:
- Last energy frame read 189 time 378.000
- DGbind = 0.000 (0.000)
- gcq#283: "'Nay. We are but men.' Rock!" (Tenacious D)
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