[gmx-users] [gmx-users]How to apply external forces to individual atom(s)
spoel at xray.bmc.uu.se
Fri Oct 24 17:50:01 CEST 2003
On Thu, 2003-10-23 at 20:59, ysun at mie.utoronto.ca wrote:
> Dear Gromacs Users,
> I don't know how to apply external forces on each individual atom(s). I noted
> that pull code could apply pull force on an atom, how about pressure and shear
> forces on individual atom(s)? Could I modify the Gromacs code to add in this
> part or any other better way?
> Hope you can give me hints.
you can apply accelerations on all atoms, or a static electric field.
see manual. you can also do a special kind of simulation to do viscosity
calculations (see Hess, JCP 116 , p.209, and Wensink et al. JCP
119 (2003) p.7308).
> Thanks in advance.
> Y SUN
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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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