Hi,
Can I modify Gromacs' kernel? I want to introduce a little program, that it calculate atoms' charges in operation of the interatomic distance. I want to modify the Potential energy function. The scope is to calculate the charge transferred by N(Hys) and/or Glu(O-) to Zn(2+). The charges on Zn and the N or O atom coordinated to Zn are not fixed but change during the simulation, depending on the interatomic distance between Zn and the O/N atom at time step t. I assume a linear dependence of the amount of charge transfer on the distance (N/O - Zn). What does it ought to modify? Can you help me? I hope to have been clear. Thanks for the help you going to gave me. _______________________________________________ gmx-users mailing list gmx-users@gromacs.org 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
