[gmx-users] change potential funtions
Nguyen Hoang Phuong
phuong at theochem.uni-frankfurt.de
Tue Feb 10 16:45:01 CET 2004
> > >
> > > 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.
thank David, the V_modify must be (kT/\hbar\omega)*V_real where
\hbar\omega is known quantity.
The forces are calculate analytically or numerically?
> 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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