how to prepare QM/MM calculations from scratch
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Just Got Here
7:05:51 AM PDT - Mon, Aug 20th 2012
Quote:Marat
Nov 29th 2:15 pm
I have added new section on how to prepare QM/MM calculations from scratch in
http://nwchemgit.github.io/index.php/QMMM_Appendix#Preparing_QM.2FMM_calculations_from_scrat...
Marat
Hi Marat,
I followed the example step by step. Although I created the NN3.frg file, the program still generates the same error as before generating NN3.frg : Unresolved atom types in fragment NN3. Do you know what the origin of the error is?