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