[gmx-users] [gmx-users]How to apply external forces to individual atom(s)

David 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 [2002], 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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