[CPMD-list] QM/MM simulation

wei weiz at mail.rochester.edu
Sat Apr 12 00:07:19 CEST 2003


Dear All: 

I want to use cpmd to do some QM/MM simulation. I do have GROMOS by hand. but I couldn't find any detailed instruction in cpmd manual about how to compile the 
cpmd package for doing QM/MM calculation, also, there is no instruction about how to do QM/MM using cpmd. can anybody give me some hint about how to do this? 
thank you very much!!

All the Best

Wei Zhuang 



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