how to prepare QM/MM calculations from scratch

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1:37:01 AM PDT - Thu, Aug 23rd 2012
Quote:Hassan Aug 20th 2:05 pm Quote:Marat Nov 29th 2:15 pm I have added new section on how to prepare QM/MM calculations from scratch in http://www.nwchem-sw.org/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? Hi Hassan, This may because you have not set the .nwchemrc file. I encountered the same problem and went through the example by setting .nwchemrc file correct. wjb0920

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