@@ -61,8 +61,8 @@ How to build an initial configuration of a molecular or ionic system.
61612 . Use the ` fftool.py ` script to create ` .xyz ` files for the molecules
6262 in your system and an input file for
6363 [ Packmol] ( http://www.ime.unicamp.br/~martinez/packmol/ ) . For help
64- type ` fftool.py -h ` . To build a simulation box with 20 ion pairs
65- and a density of 3.0 mol/L do:
64+ type ` fftool.py -h ` . For example, to build a simulation box with 20
65+ ion pairs and a density of 3.0 mol/L do:
6666
6767 fftool.py 20 c4c1im.zmat 20 ntf2.zmat --rho 3.0
6868
@@ -71,20 +71,26 @@ How to build an initial configuration of a molecular or ionic system.
7171
7272 packmol < pack.inp
7373
74- Atom coordinates will be written to ` simbox.xyz ` . You can use a
75- molecular viewer such as RasMol or VMD to look at the ` .xyz ` files
76- (` fftool.py ` has an option to write IUPAC atomic symbols instead
77- of the atom names from the force field).
74+ Atom coordinates will be written to a file ` simbox.xyz ` . You can
75+ use a molecular viewer such as VMD to look at the ` .xyz ` files.
7876
79774 . Use ` fftool.py ` to build the input files for LAMMPS or DL_POLY
80- containing the force field parameters and the coordinates:
78+ containing the force field and the coordinates:
8179
8280 fftool.py 20 c4c1im.zmat 20 ntf2.zmat --lammps
8381
82+ Information on the force field file format and on more geeral or
83+ advanced used is available at the
84+ [ fftool] ( http://www.github.com/agiliopadua/fftool ) page.
85+
8486
8587References
8688----------
8789
90+ * [ Packmol] ( http://www.ime.unicamp.br/~martinez/packmol/ ) :
91+ L. Martinez et al. J Comp Chem 30 (2009) 2157, DOI:
92+ [ 10.1002/jcc.21224] ( http://dx.doi.org/10.1002/jcc.21224 )
93+
8894* [ LAMMPS] ( http://lammps.sandia.gov/ ) : S. Plimton, J Comp Phys
8995 117 (1995) 1, DOI:
9096 [ 10.1006/jcph.1995.1039] ( http://dx.doi.org/10.1006/jcph.1995.1039 )
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