Skip to content

Commit b4c5dbb

Browse files
author
Agilio Padua
committed
Improvement.
1 parent 4b71aca commit b4c5dbb

File tree

1 file changed

+13
-7
lines changed

1 file changed

+13
-7
lines changed

README.md

Lines changed: 13 additions & 7 deletions
Original file line numberDiff line numberDiff line change
@@ -61,8 +61,8 @@ How to build an initial configuration of a molecular or ionic system.
6161
2. 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

7977
4. 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

8587
References
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)

0 commit comments

Comments
 (0)