Data Analysis Software
last modified
21-11-2007 16:15
S N B L W o r k s t a t i o n C o n f i g u r a t i o n
Users
On both machines, users accounts are
in /disk2/people. On snblsg2 users are requested to use
the mar345 account,
unless they have been agreed a personal account. To use alta it is necessary
to have a personal account (for more information please refer to the system
administrator).
Software
All available software packages are installed
under /disk2/local on both machines. Binary files,
or the symbolic link to the
actual binary files, are stored in the /disk2/local/bin directory.
Compilers
On both SGI workstations have been installed the f77 and c MISP Pro compilers.
| Software | Description | Installation status | Documentation | |
| alta | snblsg2 | |||
| sginfo | Space group information tool | ok | http://www.kristall.ethz.ch/LFK/software/sginfo/ | |
| SIR92 | Structure solution based on direct methods for single crystal diffraction data of small molecule | ok | ok | http://www.irmec.ba.cnr.it/Uk/uk-software.htm |
| SIR97 | Upgraded version of SIR92 for larger molecules | ok | http://www.irmec.ba.cnr.it/Uk/uk-software.htm | |
| SHELX-97 | Structure solution and refinement for single crystal diffraction data of both small and macro-molecules (including shelxs, shelxl, shelxh, shelxpro) | ok | ok | http://shelx.uni-ac.gwdg.de/SHELX/ |
| SHELXD & SHELXE | Structure solution and refinement for single crystal diffraction data and MAD/SAD data of molecules with more than 1000 atoms | ok | http://shelx.uni-ac.gwdg.de/SHELX/ |
|
| PATSEE | Fragment
search by integrated Patterson and direct methods |
ok | ok | http://iris1.org.chemie.uni-frankfurt.de/egert/html/patsee.html |
| SnB | Dual-space direct-methods procedure for stucture solution of large molecule (1000 unique atoms) | ok | http://www.hwi.buffalo.edu/SnB/ | |
| D*TREK | Data Processing Package for IP and CCD detectors | ok | http://www.RigakuMSC.com/SingleCrystal/SmallMolecule.shtml | |
| HKP package 1.96.1 | Data Processing Package for MAR IP detectors | ok | ok | http://www.hkl-xray.com/ |
| MarView | Display program for MAR IP detectors | ok | ok | http://www.marresearch.com/ |
| Blessing Package | ok | |||
| CCP4-4.1.1 Package | ok | http://www.dl.ac.uk/CCP/CCP4/main.html | ||
| fit2d | General purpose 1D and 2D data analysis | ok | ok | http://www.esrf.fr/computing/scientific/FIT2D/ |
| xd_red | Data reduction program for processing single crystal diffraction data collected on the Kuma KM6 diff. | ok | ok | http://www.phys.ntnu.no/~ragmat/ |
| Chooch | A program for calculating Anomalous Scattering Factors from X-ray fluorescence data | ok | http://www.globalphasing.com/people/gwyndaf/ | |
| NKA 5.1.10 | Normal coordinate analysis from multi-temperature diffraction data | ok | ok | |
| O-5.10 | Macromolecular modeling environment | ok | ||
| Valray | System of programs for charge density analysis and derivation of electronic properties from diffraction data | ok | ||
| XD | Charge density analysis | ok | ||
| Xtal 3.7 | Dynamics and modeling in the crystal state | |||
| Cerius2 | General purpose Molecular Modeling and Dynamics package | ok | ||
| Gnuplot | Graphical, plotting tool | ok | ok | |
| xmgr | Graphical, plotting tool | ok | ok | |
| Rasted3d | 3D molecular graphics | ok | http://www.bmsc.washington.edu/raster3d/raster3d.html | |
| Rasmol | 3D macromolecular display | ok | ||
| xv | postscript viewer | ok | ||
| emacs | editor | ok | http://feynman.physics.lsa.umich.edu/~myers/fortran/emacs.keys | |
| vi, vim | editor | ok | ok | http://www.esrf.fr/help/vi.html |
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