how to prepare QM/MM calculations from scratch


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Just Got Here
Hi Marat,

Thanks a lot for your reply! I actaully did not use a general site installation. The program was installed in my home directory. When I looked for the .nwchemrc file, I found there was no /data dirctory in the /nwchem-6.0 dirctory, I was not sure whether this was a problem due to my installation. Then I went ahead created a /data directory and copied everything required into it, and created a .nwchemrc file in it, with the specified paths. However, the program still generated a lot of .frg_TMP files as it used to do. What could possible be the problem?

Xiaojun