On Fri, 2014-05-30 at 11:25 +0200, Valentina Cantatore wrote: > how can I specify the charges of my two fragments? you cannot P. -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222