[gmx-users] some questions about the tabulated interaction functions

[Mark Abraham]

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