[gmx-users] change potential funtions

Anthony Ivetac ivetac at biop.ox.ac.uk
Tue Feb 10 15:47:00 CET 2004


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,


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.

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