Adding a model to GMIN
Revision as of 22:58, 7 July 2008 by import>Mp466
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.
GMIN starts with main.F
commons.f90 -- common block
countatoms.f90 -- common block Noa 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-gradiests
finalq.f -- performs final more tightly converged quenchs
finalio.f -- generates output