[gmx-users] change potential funtions

David van der Spoel spoel at xray.bmc.uu.se
Tue Feb 10 16:37:00 CET 2004

On Tue, 2004-02-10 at 15:46, Anthony Ivetac wrote:
> 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.

Please be more specific. The units for your function are now Energy^2,
since V_real is energy and kT is energy.

David van der Spoel, PhD, Assist. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel

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