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
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
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