Dear Users,

I am new to the platform of QCHEM and QM/MM. I am trying to do QM/MM calculation of protein and I am having a problem with the generation of link atom parameter and rtf file. Could you please help me in this regard? If possible share a sample input file with me. Email: suranjanshil@uaeu.ac.ae

I have no personal experience with running CHARMM. However, have you tried the CHARMMING interface developed by the Woodcock group? There’s also a tutorial paper.

It appears the CHARMMING website is down at the moment but I’ll leave this post for future reference.

Thank you for your reply, yes I check the CHARMING website but it is down now. Is there any other way to do that?

CHARMMing is not required, you can do it all with text files from a Linux shell, I just don’t know how. You might check the tutorial paper that I linked above