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 Application Catalog |
ASV
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Analytical calculation of van der Waals surfaces and volumes.
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Category: Life Sciences
Sub Category: Computational Chemistry
Publisher: Michel Petitjean
Date Published: 1994
Version: 1.0
Pricing: License,free
Runtime: $1/CPU-hr.
What is a CPU-hr.?
A CPU-hr. is the aggregate CPU time spent across all machines, rounded up to the nearest hour (e.g., a task running on 1,000 CPUs for one minute = 1,000 CPU minutes or approximately 17 CPU hours, costing you only $17).
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Key Features
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- ASV computes the surface and volume of any union or intersection of spheres, discarding whether it is a molecular model or not.
- The NPERM parameter is useful to detect if some numerical instability appears. When this situation is detected, the EPSTAB parameter can be used to remove them.
- Using small values of EPSTAB may be also useful to evaluate the numerical impact of the precision of the coordinates upon the surfaces and volumes.
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Description |
ASV reads the Cartesian coordinates of the molecule and the van der Waals radii of the atoms, then performs both Monte-Carlo and analytical calculation of the van der Waals surface and volume. Parameters include:
- NOBST: Number of random points for the Monte-Carlo estimation of surface and volume.
- NPERM: Number of additional analytical calculations performed with random rotated and renumbered copies of the molecule.
- EPSTAB: Generate randomly perturbated Cartesian coordinates.
- ILIST: Any positive value indicates that the surface and volume of all sphere overlaps are printed.
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Technical Information |
The number of atoms is currently limited to 15,000 for each molecule.
The source has to be recompiled to read larger molecules. |
Publisher Information |
Michel Petitjean
DSV/iBiTec-S/SB2SM (CNRS URA 2096), CEA Saclay, bât. 528
91191 Gif-sur-Yvette Cedex, France.
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Pricing and Payment Information |
License: Free
Order Information |
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