How to convert AMBER(xleap) format atom name to NW amber format


Click here for full thread
Clicked A Few Times
Typically NWChem uses Amber force field atom names for standard residues. If you are generating something new then you need to construct fragment file (that among other things maps atom names into atom types) and parameter file that defines parameters for these new types.

You can also take a look at http://nwchemgit.github.io/index.php/QMMM_Appendix#Conversion_of_standard_AMBER_program_para... for some parameter conversion routines