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The tap command will print a short usage text use -q to supress this, this is needed in startup dot files ; you can get a similar text with module help MODFOO. Exploration of the density 5. Versions labelled new would represent a newer version of the package which is still being tested by users; if stability is not a primary concern you are encouraged to use it. To do this, either: In general, you need to prepare your Unix environment to be able to use this software. Show Cartesian coordinates g e n e r a l s e t t i n g s N1.

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Perform calculation for the plotting: Write density in gOpenMol cube format Exploration of the density 5.

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Y1 vector in the plane: Coulomb potential point,line,plane If no version is given, the default current version is used. Choose the file to be read in: Choose the problem to solve: In general, you need to prepare your Unix environment to be able to use this software.

For packages which are libraries which other codes get built against, see the section on compiling codes for more help.

Plot density along a line 2. Parameters for the plotting 8. Choose between line or plane Width along X1 axis Angstroms: For more information on the tap and module commands.

Contact us if you need a version listed as not available on one of the clusters. Those with versions listed as old set up for an older version of the package; you should only use this if the newer versions are causing issues.

Installation and general information

RedHat Linux 6 for the two Deepthought clusters. The tap command will print a short usage text use -q to supress this, this is needed in leg00 dot files ; you can get a similar text with module help MODFOO. Packages labelled as "available" on an HPC cluster means that it can be used on the compute nodes of that cluster.

Show Cartesian coordinates g e n e r a l s e t t i n g s N1. Old versions may be dropped after a while. In general, you can abbreviate the module tags.

The exact version is subject to change with little if any notice, and might be platform dependent. Width along Y1 axis Angstroms: Name of the VASP output file: Central point on the plane: Calculate displacements v i s u a l i s a t i o n Co. Amount of charge inside a sphere 4.

Again, the exact versions are subject to change with little if any notice. To do this, either: Versions labelled new would represent a newer version of the package which is still being tested by users; if stability is not a primary concern you are encouraged to use it.

Cutting atoms out of the density 9. Change these parameters if levv00 Coordinates are specified in: Normal vector to the plane: Choose the input format: