Robert fiske wrote:
I'm not a QM expert myself (Gerrit, comments?), but I'm pretty sure
the main reason is that you cannot either mutate atom types or
decouple interactions gradually in the QM part of the system. Once
this is solved for a pure QM system it should be straightforward to
implement the QM/MM interface of it.
One of the main things we plan to do with the free energy code (once I
can confirm I'm doing things right) is to modify the charge of the
quantum system for the lambda values, so atom types don't need to be
modified for this I believe, although I see how that could complicate
other types of free energy calculations. As for decoupling interactions
I don't know what impact that has for changing of charge.
For now, are there any major complications if all we want to do is
modify the charge from state A to state B (assuming the interaction
problems you mentioned aren't a problem)
Maybe I misunderstand you, but quantum programs are not likely to work
with fractional charges. If you do the charge change in the MM part it
may be possible (but it is definitely not implemented)
--
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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