dynsf.1

.TH dynsf 1

.SH NAME
dynsf \- calculate the dynamical structure factor

.SH SYNOPSIS
.SY dynsf
\fB-f\fR \fITRAJECTORY_FILE\fR
.OP \-hqv
.OP \-n INDEX_FILE
.OP \--om MFILE
.OP \--threads THREADS
.OP \--Nk KPOINTS
.OP \--k-max KMAX
.OP \--k-bins BINS
.OP \--nt
.OP \--max-frames FRAMES
.OP \--step STEP
.OP \--stride STRIDE

.SH AVAILABILITY
.SH DESCRIPTION

.SH OPTIONS
.TP
\fB-f\fR \fITRAJECTORY_FILE\fR, \fB--trajectory\fR=\fITRAJECTORY_FILE\fR
The data from which the dynamical structure factor should be calculated.

Which formats are supported dependes on other third-party software.
If VMD is available, it's molfile-plugin framework may be used.
As of VMD version 1.9.0, molfile-plugin contains the following plugins
with corresponding expected file suffixes

.RS
.IP ""
binposplugin         binpos
.br
crdplugin            mdcrd,crd
.br
netcdfplugin         nc
.br
dcdplugin            dcd
.br
cpmdplugin           cpmd
.br
dlpolyplugin         dlpolyhist
.br
gromacsplugin        xtc
.br
lammpsplugin         lammpstrj
.br
vaspxmlplugin        xml
.br
vaspoutcarplugin     OUTCAR
.br
vtfplugin            vtf
.br
xsfplugin            axsf,xsf
.br
xyzplugin            xyz,xmol
.RE

If Gromacs is available and VMD is not,
gmllib can be used for reading Gromacs style xtc-files.

And if neither VMD or Gromacs is found, dynsf comes with
its own lammps-trajectory reader (which is implemented in python
and comparatively slow).

.SH EXAMPLES

.SH AUTHOR
Written by Mattias Slabanja <slabanja@chalmers.se>

The program is published at http://code.google.com/p/dynsf

.SH SEE ALSO