[gmx-users] change potential funtions

[David van der Spoel]

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.
________________________________________________________________________
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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