> > Hello. > Can somebody help me. I want to create ansemble of zinc atoms. > Zinc atoms are not charged. What parameters of Lennard Jones potential > need to take?
Depends whether you want to model real physics or not :-) > Can I take the Lennard Jones parameters for zinc ions > and apply them to ansemble of zinc atoms, they are not bonded. No. Forcefields are sets of parameters designed to interact as a whole as a physical model. If you have only zinc atoms, then you need to find a source of physical information about how uncharged zinc atoms behave, pick a mathematical functional form to model that, and produce parameters that model your physical information. Have a read of some of the papers referenced in the GROMACS manual that describe the development of the biomolecular forcefields for some ideas here. Mark _______________________________________________ gmx-users mailing list [email protected] http://www.gromacs.org/mailman/listinfo/gmx-users 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
