GMIN: Difference between revisions
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[[Image:Gmin.jpg|thumb|GMIN in all its glory|300px|right]] |
[[Image:Gmin.jpg|thumb|GMIN in all its glory|300px|right]] |
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A program for finding global minima and calculating thermodynamic properties from basin-sampling. The GMIN homepage is located [http://www-wales.ch.cam.ac.uk/GMIN/ here]. |
A program for finding global minima and calculating thermodynamic properties from basin-sampling. The GMIN homepage is located [http://www-wales.ch.cam.ac.uk/GMIN/ here]. |
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== Compiler compatibility == |
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*[[pgi64/8.0/1]] |
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== Tutorials == |
== Tutorials == |
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Revision as of 17:36, 12 January 2009
A program for finding global minima and calculating thermodynamic properties from basin-sampling. The GMIN homepage is located here.
Compiler compatibility
Tutorials
These tutorials are under development. Please correct any mistakes you find and, of course, feel free to add more!
- Compiling GMIN with CHARMM
- Adding a model to GMIN
- Global optimization of biomolecules using CHARMM
- Global optimization of biomolecules using AMBER9
- Global optimization of biomolecules using AMBER9 with Structural Restraints
- Optimization of ligand docking using AMBER9
- Restarting a GMIN run from a dump file
Scripts
- makerestart: A bash script to automatically set up a GMIN restart run (for CHARMM users)