[gmx-users] Different LJ interaction types at the same time?

[David]

On Wed, 2003-06-04 at 22:07, Shavkat Mamatkulov wrote:
> Dear Gromacs users,
> 
> 
> i am going to use different types of the LJ interaction potential in my
> simulations on hydrophobic objects in water. For example
> to mimic a hydrophobic wall
> -water interaction  it is accepted to use LJ(9-3) potential, but keeping
> water-water interaction  as LJ(12-6) at the same time. Is it possible
> to do this in gromacs, some how changing parameters in mdp file?
> 
something like this has been implemented with a virtual wall. Check the
code in kernel for options related to "glas".

(9-3 is basically the integral of normal LJ)

> Can anyone suggest me how it can be done.
> 
> Thank you in advance,
> shavkat
> 
> 
> Dr. Shavkat Mamatkulov
> Sektion Physik,
> LMU Theresienstr. 37, 80333
> Muenchen
> Tel: 49-89-2180 4596
> Fax: 49-89-2180 4517
> shavkat at theorie.physik.uni-muenchen.de
> 
> 
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-- 
Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Dept. of Cell and Molecular Biology
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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