Olga Ivchenko wrote:
Just I heard that molecular mechanics proton proton transfer should be
soon implemented in gromacs. That's why I am, asking it.
When a new version is released, the new features will be announced. As of right
now, these algorithms are under development and have not yet been merged into
the main development branch.
-Justin
2011/1/27 Mark Abraham <mark.abra...@anu.edu.au
<mailto:mark.abra...@anu.edu.au>>
On 27/01/2011 9:44 PM, Olga Ivchenko wrote:
Dear gromacs users,
I want to ask if is it possible to amke proton proton exchange
simulations by now and constant pH simulations in new versions
of Gromacs.
Not sure what you mean, but probably not. See recent publications
from Lindahl group for what is possible.
Mark
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--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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