I need to find the minimas and maximas for several water clusters. I have found some programs that will find the transition state between two minimas, but it is not sufficient to construct a disconnectivity graph. So, I would like to code the eigen vector following method to find all the possible saddle points. But, I have no idea how to start coding it. Any suggestions in terms of literature or sample algorithm would be of great help.
These calculation is for catalysis? What program you use? Guassian, Dacapo, GPAW or Gromacs. It´s possible in Gaussian and Gromacs.
I wish to find all saddle points of say {H9O4^+} and make a dis-connectivity graph out of it. I use Tinker (my own potential) and it has a program to find TS between two minima. But I would rather prefer a program that gives me all the saddle points starting from a reference geometry that I supply. Thanks for your inputs. I will search Gromacs DB for the program. By any chance do you know the name of the program that does this in Gromacs. Thank you!!
Try using the GMIN, OPTIM, PATHSAMPLE and DISCONNECTdps software packages available at the link below, it has features to calculate reaction pathways between minimia using eigenvector following, nudged elastic band method etc and visualise them as a disconnectivity graph.
http://www-wales.ch.cam.ac.uk/software.html
Thanks a lot Lewis. I think I hit a bulls eye with your suggestion!!!
This is the best method so far as I know
http://kmweb.fukui.kyoto-u.ac.jp/~smaeda/GRRM_PR000.html
author's page
https://sites.google.com/site/satoshimaedahokkaidouniv/
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