[gmx-users] MD simulations of flexible CO2

[David]

On Tue, 2005-05-24 at 18:33 +0300, iskarmou at cc.uoa.gr wrote:
> 
> My question is the following:
> Concerning the MD simulation of fluid CO2, my problem is
> to obtain information about the reliability of the Gromacs
> software to use angle-bending potentials (in describing the
> intramolecular interactions) in the case of LINEAR! molecules.
You can't. You have to use a virtual site (dummy particle) on the axis
between the two oxygen. 
> Regards
> I. Skarmoutsos
>  
> 
> 
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-- 
David.
________________________________________________________________________
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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