Charges... Hmmm... I think you have incorrect data types passed to x2top.
Vitaly > > I think the result cannot be trusted because the total charge is 1.2, which > seems impossible. I just used the result calculated by Material Studio and I > used the value of charge on the internal atoms. The atoms in surface have > different charges. I have to change the charge by hand. > > P.S. -pbc or -nopbc is depend on if you will use Periodical Boundary > Condition. My pdb is a SiO2 sphere, so I used -nopbc > > Di Cheng -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
