Difference between revisions of "GMIN"
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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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These tutorials are under development. Please correct any mistakes you find and, of course, feel free to add more! |
These tutorials are under development. Please correct any mistakes you find and, of course, feel free to add more! |
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| + | * [[Compiling GMIN with CHARMM]] |
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| + | * [[Adding a model to GMIN]] |
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* [[Global optimization of biomolecules using CHARMM]] |
* [[Global optimization of biomolecules using CHARMM]] |
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* [[Global optimization of biomolecules using AMBER9]] |
* [[Global optimization of biomolecules using AMBER9]] |
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| + | * [[Global optimization of biomolecules using AMBER9 with Structural Restraints]] |
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* [[Optimization of ligand docking using AMBER9]] |
* [[Optimization of ligand docking using AMBER9]] |
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| + | * [[Restarting a GMIN run from a dump file]] |
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| + | * [[Using the implicit membrane model IMM1]] |
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| + | * [[Running a Go model with the AMHGMIN]] |
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== Scripts == |
== Scripts == |
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| − | * [[makerestart]]: A bash script to automatically set up a GMIN restart run |
+ | * [[makerestart]]: A bash script to automatically set up a GMIN restart run (for CHARMM users) |
Latest revision as of 18:40, 26 July 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
- Using the implicit membrane model IMM1
- Running a Go model with the AMHGMIN
Scripts
- makerestart: A bash script to automatically set up a GMIN restart run (for CHARMM users)