[gmx-users] change potential funtions

[Anthony Ivetac]

Hi,

I am also looking to modify/add certain functions within Gromacs and
would be interested to hear about how to find my way through the source
code - is there some form of source code documentation?

Many thanks,

Tony

Nguyen Hoang Phuong wrote:
> Dear All,
>
> for some reasons I have to modify the proper dihedral angle potential
> function and the van der Waals, electrostatic potential functions. The
> modification is very simple: V_modify = kT*V_real where k the Boltzmann
> constant and T temperature, V_real is the original potential and V_modify
> is the one I would like to have. To make such change, could you please
> tell me where is the right starting point and which is the subroutine I
> need to change? Thank you very much in advance.