[gmx-users] Is there any way to put dummy atoms into the n2t file of the CVS version of Gromacs?

[David van der Spoel]

Arthur Roberts wrote:
> Hi, all,
> 
>       I am interested in putting specific atom types
> into my n2t file in the CVS version of gromcas for use
> in x2top.  For example, in Gromacs 3.3.1, I used H2 to
> denote alkene proton and H3 to denote an alkyne
> proton.  However, in the CVS version of gromacs, I am
> not able to do that.  I would appreciate your input.
> 
> Best wishes,
> Art
The atom type follows from the connections. I have considered 
implementing a more stricti mechanism, where you not specify the element 
to bind to but the atomtype. I presume this is mainly a problem for H 
for you now, isn't it?

-- 
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://folding.bmc.uu.se
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++