Running QM/MM calculation by charmm on ubuntu 12.04


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Hi Zll,

I'm not an expert since I'm also new in handling NWChem, btw, from you output, I can see that there is no information after "Directories used for fragment and segment files" and "Parameter files used to resolve force field parameters". So, my question is:
is your .nwchemrc file well set??

if not, you can find more info here:
http://nwchemgit.github.io/index.php/Release62:Getting_Started