Difference between revisions of "Adding a model to OPTIM"
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import>Jmc49 (New page: Adding a potential into the optim TS sampling program requires at least coordinates, energies and gradients. Hessian can also be used in some of the algorithms. The program must know the...) |
import>Jmc49 (Removing all content from page) |
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| − | Adding a potential into the optim TS sampling program requires at least |
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| − | coordinates, energies and gradients. Hessian can also be used in some |
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| − | of the algorithms. |
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| − | The program must know the number of atoms of the system at the onset |
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| − | to allocate the correct amount of memory. This is a list of the minimum |
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| − | number of routines you may need to change. |
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| − | 1. '''getparms.f''' starts the program opens input file odata, set NATOMS |
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| − | 1.5 '''optim.f''' calls keyword |
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| − | 2. '''key.f90''' module for keywords |
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| − | 3. '''keywords.f''' reads odata and intilizes energy functions |
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| − | 4. '''fetchz.f''' read structure for CONNECT runs calls pertable |
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| − | 5. '''pertable.f''' add model ID e.g (AM ATSYM) to symbol table, assigns atomic mass |
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| − | 6. '''potential.f''' Main interface between OPTIM and external potential |
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| − | 7. '''finailio.f''' output |
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| − | 8. '''geopt.f''' min.data.info files for pathsample |
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| − | first line |
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| − | energy, log product positive hessian eigen values, order point group, prime moments of inertia, order parameters (CHARMM) |
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| − | coordinates in X,Y,Z |
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| − | 9. '''CONNECT/ncutils.f90''' input path.info files for pathsample |
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| − | 10. '''NEB/nnutils.f90''' in RWG subroutine for outputing the correct neb.xyz.<a> |
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| − | --[[User:mp466|mp466]] 15:28, 1 July 2008 (BST) |
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