[gmx-developers] derivative of force.

David van der Spoel spoel at xray.bmc.uu.se
Fri Jun 4 13:08:13 CEST 2004

On Fri, 2004-06-04 at 12:41, Nguyen Hoang Phuong wrote:
> Dear All,
> I would like to calculate the derivative of force df_i/dx_i at every
> MD step where f_i is the force acts on the particle i th and x_i its
> coordinate. Could you please tell me is there the way to do in GROMACS?

In the normal modes code it is done numerically.

> Thanks a lot in advance.
> Phuong
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David van der Spoel, PhD, Assoc. 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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