wuxiao wrote: > Dear GMXers, > by looking through the manual, I find that the tabluated interaction > functions seem very flexible for performing MD simulations. But some > questions puzzle me too much: > for bonded interactions, as for bonds, angles, dihedrals, the f'(x) > are the derivations of f(x) respective to x, here x can be considered > as values of bonds, angles, and dihedrals?
Yes, I suppose so. Check out the manual, sections 4.2.13 > for non-bonded interactions, as for coulomb and LJ, the f'(x) are the > derivations of f(x) respective to x, here x can be considered as values > of distance between non-bonded atoms? Yes, manual section 6.7 makes that pretty clear in equation 6.23 Mark _______________________________________________ gmx-users mailing list gmx-users@gromacs.org 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 gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
