Dear
All, I
am looking for a program/software to perform a local minimum geometry search.
Basically, I will input an optimized minimum geometry of a molecule and a
"kick" energy (or temperature), the program will use the
"kick" energy to overcome energy barriers on PES and find as many as
possible other energy minimum geometries. My main research focuses
on ab initio calculations, so I am not familiar with MD programs capable of
performing this type of search, although I am sure there must be many. Can
someone give me a good suggestion? It would be the best if
the program/software could: 1) be simple and easy: I
can just input the geometry and set the "kick" energy/temperature. No
script writing. 2) include reliable/popular
force field; 3) tell me how many times each
identified minimum geometry is found during the search; Free software would be
great, but if not we do have enough fund to purchase. Any suggestion will be
greatly appreciated! Best regards, Michael
Morgan |