Adk44: Created page with "This is rough outline of the subrounties that need to be changed to add a new model to GMIN. Your mileage will vary a bit with respect to the details. '''main.F''' -- start..."

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Created page with "This is rough outline of the subrounties that need to be changed to add a new model to GMIN. Your mileage will vary a bit with respect to the details. '''main.F''' -- start..."

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This is rough outline of the subrounties that need to be changed to add a new model to GMIN.
Your mileage will vary a bit with respect to the details.

'''main.F''' -- starts GMIN

'''commons.f90''' -- modules commons

'''countatoms.f90''' -- modules Noa (name should be changed for consistency) counts atoms for dynamic memory allocation

'''keyword.f''' -- Reads data file

'''io1.''' -- prints intro I/O

'''mcruns.f''' -- starts GMIN simulation

'''mc.F''' -- takes Monte Carlo step evaulates energy with potential.f and uses takestep.f

'''mylbfgs.f''' -- miminizes coordinates

'''potential.f''' -- calculates energy-gradients

'''finalq.f''' -- performs final more tightly converged quenchs via potential.f and quench.f

'''finalio.f''' -- generates output

--[[User:mp466|mp466]] 00:24, 8 July 2008 (BST)

Adding a model to GMIN - Revision history

Adk44: Created page with "This is rough outline of the subrounties that need to be changed to add a new model to GMIN. Your mileage will vary a bit with respect to the details. '''main.F''' -- start..."