[gmx-users] PMF profile from Umbrella - Plateau
s.neumann08 at gmail.com
Wed May 16 17:16:38 CEST 2012
On Wed, May 16, 2012 at 3:38 PM, Justin A. Lemkul <jalemkul at vt.edu> wrote:
> On 5/16/12 10:25 AM, Steven Neumann wrote:
>> Dear Justin,
>> I pulled my ligad away of 6nm from the protein and obtained beautiful and
>> curve of PMF using 28 windows. Starting from zero kcal/mol corresponding
>> to app
>> 0.3 nm then minima and curve increase till my plateau which starts from
>> app 1 nm
>> - then I have nearly straight line till 6.3 nm.
>> My question: Can I decrease pulling distance to save time for the future
>> simualtions with this system in terms of number of water molecules? Shall
>> I just
>> pull it away of 2-3 nm and I will obtain the same deltaG?
> Ideally, one would separate the molecules such that they are no longer
> interacting. Obviously with methods like PME this is impossible, so what
> you're after is sufficient separation such that there is negligible
> interaction between the protein and ligand. The required distance depends
> on the nature and size of the ligand, the types of interactions it
> experiences, and the cutoffs used. Keep in mind that even if a molecule is
> beyond the longest nonbonded cutoff, there are still effects like water
> ordering that can persist up to about 1.0 nm, so I would certainly make
> sure that all the atoms of the ligand and protein are separated by a
> minimum of twice the longest cutoff or so to account for this effect. Note
> that this would imply the use of g_mindist, not g_dist, as the distance I'm
> talking about is not the same as the COM distance.
> That's just my own rule of thumb for an initial check; you'll have to
> analyze your own system to decide what's happening and what you should do.
Thanks Justin! I totally agree. But now having my ligand pulled 6 nm away
and obtained deltaG= -4.5 kcal/mol. In theory when I use all windows till
3.5 nm (not till 6.3 nm) and I will obtain the same value it means that I
can decrease the pulling distance in future simulations. Am I right?
> Justin A. Lemkul, Ph.D.
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
> gmx-users mailing list gmx-users at gromacs.org
> Please search the archive at http://www.gromacs.org/**
> Support/Mailing_Lists/Search<http://www.gromacs.org/Support/Mailing_Lists/Search>before posting!
> Please don't post (un)subscribe requests to the list. Use the www
> interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/**Support/Mailing_Lists<http://www.gromacs.org/Support/Mailing_Lists>
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users