Structural Biology Software Database
Application Index Record
| Category: Molecular Building |
| Simulaid |
| Last Update: 03-01-2001 |
| Description: Simulaid can perform many Confersion, Analysis and General operations such as - Find optimal centering of a solute (finds the center of the smallest enclosing sphere of the solute) - Find optimal orientation of a solute in a cube or a rectangle (finds the orientation that results in the smallest enclosing cube or rectangle of the solute). Useful, e.g., for setting up Delphi or GCMC calculations, resp. - Optimize orientation of a solute in a periodic box to maximize the smallest image-image distance. - Convert a structure among Charmm .CRD, Brookhaven PDB, Charmm PDB (different segid location), Insight .car, Macromodel/Xcluster .dat, as well as some Insight free formats. - Make atomnames conform to Brookhaven conventions (e.g., HH12 -> 2HH1) - Convert atom and residue names among Charmm, Amber, Moil, ChemX, and PDB conventions. - Generate a list of hydrogen bonds - Generate a list of functional groups - Generate a list of 1-4 distances and torsion angles |
| Homepage: http://fulcrum.physbio.mssm.edu/~mezei/simulaid/ |
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