[gmx-users] proton proton exchange and constant pH simulations.
machuque at fc.ul.pt
Thu Jan 27 13:08:04 CET 2011
On 27-01-2011 11:29, Mark Abraham wrote:
> 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.
Constant-pH MD simulations using an older version of gromacs (v. 3.2.1)
Unfortunately, newer versions (v. 4.x.x) do not allow the use of Freeze
Groups in NPT simulations, which is essential for the method to work. In
case this is "solved" in future releases, we will port the method to new
and faster gromacs versions.
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