This repository has been archived by the owner on Aug 27, 2021. It is now read-only.
-
Notifications
You must be signed in to change notification settings - Fork 5
/
programs.tex
76 lines (66 loc) · 3.31 KB
/
programs.tex
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
% This file is part of the GROMACS molecular simulation package.
%
% Copyright (c) 2013, by the GROMACS development team, led by
% David van der Spoel, Berk Hess, Erik Lindahl, and including many
% others, as listed in the AUTHORS file in the top-level source
% directory and at http://www.gromacs.org.
%
% GROMACS 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.
%
% GROMACS is distributed in the hope that it will be useful,
% but WITHOUT ANY WARRANTY; without even the implied warranty of
% MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
% Lesser General Public License for more details.
%
% You should have received a copy of the GNU Lesser General Public
% License along with GROMACS; if not, see
% http://www.gnu.org/licenses, or write to the Free Software Foundation,
% Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
%
% If you want to redistribute modifications to GROMACS, please
% consider that scientific software is very special. Version
% control is crucial - bugs must be traceable. We will be happy to
% consider code for inclusion in the official distribution, but
% derived work must not be called official GROMACS. Details are found
% in the README & COPYING files - if they are missing, get the
% official version at http://www.gromacs.org.
%
% To help us fund GROMACS development, we humbly ask that you cite
% the research papers on the package. Check out http://www.gromacs.org
\chapter{Run parameters and Programs}
\label{ch:programs}
\section{On-line and HTML manuals}
\index{online manual}
\index{html manual}
All the information in this chapter can also be found in HTML
format in your {\gromacs} data directory. The path depends on
where your files are installed, but the default location is \\
\centerline{\tt /usr/local/gromacs/share/html/online.html}
Or, if you installed from Linux packages it can be found as\\
\centerline{\tt /usr/local/share/gromacs/html/online.html}
You can also use the online from our web site,\\
\centerline{\href{http://manual.gromacs.org/current/}{http://manual.gromacs.org/current/}}
In addition, we install standard UNIX manuals for all the programs. If
you have sourced the {\tt GMXRC} script in the {\gromacs} binary directory for
your host they should already be present in your {\tt \$MANPATH}, and you
should be able to type {\eg} {\tt man grompp}.
The program manual pages can also be found in
\appref{progman} in this manual.
\section{File types\swapindexquiet{file}{type}}
\label{sec:fileformats}
\tabref{form} lists the file types used by {\gromacs} along with
a short description, and you can find a more detail description for
each file in your HTML reference, or in our online version.
{\gromacs} files written in \normindex{XDR} format can be read on any
architecture with {\gromacs} version 1.6 or later if the configuration
script found the XDR libraries on your system. They should always be
present on UNIX since they are necessary for NFS support.
\input{files}
\section{Run Parameters\swapindexquiet{run}{parameter}}
\input{mdp_opt}
\section{Programs by topic\index{programs by topic}}
\input{proglist}
% LocalWords: online html GMXRC MANPATH grompp progman xdr NFS