| Name : isaacs
| |
| Version : 2.9
| Vendor : obs://build_opensuse_org/home:Slookeur
|
| Release : 8.1
| Date : 2017-10-22 23:15:25
|
| Group : Productivity/Scientific/Physics
| Source RPM : isaacs-2.9-8.1.src.rpm
|
| Size : 2.71 MB
| |
| Packager : (none)
| |
| Summary : Interactive Structure Analysis of Amorphous and Crystalline Systems
|
Description :
Interactive Structure Analysis of Amorphous and Crystalline Systems I.S.A.A.C.S.
is a computer program dedicated to the study of the structural properties of 3D models
of materials (liquid, glass, crystal) and isolated molecules generated using computer simulations.
A wide number of calculations are available:
* Radial Distribution Functions RDF (x-ray and neutron)
o Neutrons and X-rays total RDFs
o Partial RDFs
o Bathia-Thornton RDFs [a]
* Simulation of neutron and X-ray scattering Structure Factors
o Total structure factors S(q)
o Partial S(q):
+ Faber-Ziman [b] partial S(q)
+ Ashcroft-Langreth [c, d, e] partial S(q)
+ Bathia-Thornton [f] partial S(q)
* Bond properties
o Coordination numbers
o Structural environments distribution
o Bond lengths distribution for the first coordination sphere
* Angles distribution
o Bond angles distribution
o Diehdral angles distribution
* Ring statistics analysis
o Choice on the chemical species used to initiate the search.
o Possibilty to look only for ABAB rings.
o Choice on the nature of the rings to look for:
+ All closed paths in the box
+ King\'s rings [g, h]
+ Guttman\'s rings [i]
+ Primitive rings [j, k, l].
+ Strong rings [k].
* Spherical harmonics as local order parameter
o Average for each chemical species
o Average for a user-specified structural environment
* Bond valence
o Average for each chemical species
o Average for a user-specified structural environment
* Mean Square Displacement MSD
o Atomic species MSD
o Directional MSD (x, y, z, xy, xz, yz)
o Drift of the center of mass
a
P. Salmon.
J. Non-Cryst. Solids.., 353:2959-2974, (2007).
b
T. E. Faber and Ziman J. M.
Phil. Mag., 11(109):153-173 (1965).
c
N. W. Ashcroft and D. C. Langreth.
Phys. Rev., 156(3):685-692 (1967).
d
N. W. Ashcroft and D. C. Langreth.
Phys. Rev., 159(3):500-510 (1967).
e
N. W. Ashcroft and D. C. Langreth.
Phys. Rev., 166(3):934 (1968).
f
A. B. Bhatia and D. E. Thornton.
Phys. Rev. B, 2(8):3004-3012 (1970).
g
S. V. King.
Nature, 213:1112 (1967).
h
D. S. Franzblau.
Phys. Rev. B, 44(10):4925-4930 (1991).
i
L. Guttman.
J. Non-Cryst. Solids., 116:145-147 (1990).
j
K. Goetzke and H. J. Klein.
J. Non-Cryst. Solids., 127:215-220 (1991).
k
X. Yuan and A. N. Cormack.
Comp. Mat. Sci., 24:343-360 (2002).
l
F. Wooten.
Acta Cryst. A, 58(4):346-351 (2002).
|
RPM found in directory: /packages/linux-pbone/ftp5.gwdg.de/pub/opensuse/repositories/home:/Slookeur/Fedora_25/x86_64 |
Hmm ... It's impossible ;-) This RPM doesn't exist on any FTP server
Provides :
application()
application(isaacs.desktop)
isaacs
isaacs(x86-64)
mimehandler(text/ipf)
Requires :
