齐文鹏 wrote: > Dear Everyone, > > I want to simulate the Au (gold) nanoparticle and DNA single strands in > a liquid. > > But the interaction potential of Au- H2O is very different from the > style which gromacs uses. > > U = D[exp(-2a(r - r0)) - 2 exp(a(r - r0))] > > How can I do if I want to use this potential in gromacs.
You need to construct a lookup table to evaluate such a potential. Search for "tabulated functions" in the manual. Mark _______________________________________________ gmx-users mailing list [email protected] http://www.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
