[gmx-users] Perturbation from/to dummies

[David van der Spoel]

On Tue, 2003-06-10 at 12:30, Anton Feenstra wrote:
> Ing. Vojtěch Spiwok wrote:
> > Thanks a lot for reply
> >  
> > I just wanted to ask wether mass of the atom should be
> > also perturbed, and if so, how can one do MD with zero-
> > mass atoms ? Such atom types could be generated by
> > modification of ffgmx.atp and new residue must be added
> > (in case of aminoacid mutation it should be some glycine
> > with dummy sidechain). Is it correct ?
> 
> No - you cannot have atoms with mass zero.
Why not?

I think I fixed that in shake ... Don't know about lincs.

 
\
> 
> -- 
> Groetjes,
> 
> Anton
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-- 
Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Dept. of Cell & Mol. Biology
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
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spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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