Page 1 of 1
How to get the minimum energy path?
Posted: Wed Aug 27, 2008 2:38 am
by kxshan
dear sir
i have got the saddle point using dimer method. how to get the minimum energy path?
Re: How to get the minimum energy path?
Posted: Wed Aug 27, 2008 5:17 pm
by graeme
You can minimize from two points displaced along the negative mode from the saddle point. The dimmins.pl script can be used to generate these configurations. Using a conservative optimizers (quick-min, for example) with a small MaxMove will give you more resolution along the path, if that's what you want.