quickest way to generate mm charges?
Just Got Here
8:37:09 PM PDT - Sat, Jul 25th 2015
Hello,

I have a pdb file and just want nwchem to output each atom's x, y, z position with its partial charge according to the amber force field. What is the easiest way to obtain this?

Thanks

Clicked A Few Times
5:14:04 PM PST - Tue, Mar 1st 2016
If this is for a single molecule or fragment that is already part of the database set, easiest is to look in the associated frg or sgm file(s). Otherwise such charges do not yet exist and you will need to do an SCF/ESP calculation.


Forum >> NWChem's corner >> Running NWChem