On Thu, Nov 22, 2012 at 10:13 AM, Felipe Pineda, PhD < luis.pinedadecas...@lnu.se> wrote:
> Would "non-deterministic" be correct to characterize the nature of MD as > well? There is also deterministic chaos ... An MD simulation is normally deterministic, inasmuch as the inputs and algorithm determine the output, even if the model physics being simulated is not determinstic (e.g. stochastic elements to the integration). One needs to be clear about which aspect is of interest. The simulation is often not reproducible, either, because of run-time effects like dynamic load balancing or differences in hardware/compilers/libraries. > And what about the outcome of starting several trajectories from the same > equilibrated frame as continuation runs, i.e., using its velocities? Could > they be considered independent and used to extract that valuable statistics > mentioned in a previous posting? Of course, sampling a coloured ball from a bag of balls, putting it back in without letting go, and taking it back out doesn't create a new sample from the bag. If all the balls were slowly changing colour and you were trying to sample the distribution of colours, then that in-and-out process might be a way to create a new sample, but it depends on the timescales involved... So yes, you could start from the same set of positions and velocities and rely on run-time irreproducibility to introduce differences, and chaos to amplify those over simulation time, in order to reach points from which you could make statistically independent simulations. Empirically, you'll need less simulation time to reach that point if you take active steps to make a significant difference, like changing the velocity of every atom. You need to re-equilibrate each time you perturb, but that's generally cheaper than the alternatives. Mark > > > Felipe > > > On 11/22/2012 10:04 AM, Erik Marklund wrote: > >> Stochastic and chaotic are not identical. Chaotic means that differences >> in the initial state will grow exponentially over time. >> >> Erik >> >> 22 nov 2012 kl. 09.52 skrev Felipe Pineda, PhD: >> >> Won't this same stochastic nature of MD provide for different, >>> independent trajectories even if restarted from a previous, equilibrated >>> frame even without resetting velocities, i.e., as a continuation run using >>> the velocities recorded in the gro file of the selected snapshot? >>> >>> Felipe >>> >>> On 11/22/2012 12:55 AM, Mark Abraham wrote: >>> >>>> Generating velocities from a new random seed is normally regarded as >>>> good >>>> enough. By the time you equilibrate, the chaotic nature of MD starts to >>>> work for you. >>>> >>>> Mark >>>> On Nov 21, 2012 1:04 PM, "Felipe Pineda, PhD" < >>>> luis.pinedadecas...@lnu.se> >>>> wrote: >>>> >>>> So how would you repeat the (let be it converged) simulation from >>>>> different starting conditions in order to add that valuable statistics >>>>> you >>>>> mention? >>>>> >>>>> I think this was Albert's question >>>>> >>>>> Felipe >>>>> >>>>> On 11/21/2012 12:41 PM, Mark Abraham wrote: >>>>> >>>>> If a simulation ensemble doesn't converge reliably over a given time >>>>>> scale, >>>>>> then it's not converged over that time scale. Repeating it from >>>>>> different >>>>>> starting conditions still adds valuable statistics, but can't be a >>>>>> replicate. Independent replicated observations of the same phenomenon >>>>>> allow >>>>>> you to assess how likely it is that your set of observations reflect >>>>>> the >>>>>> underlying phenomenon. The problem in sampling-dependent MD is >>>>>> usually in >>>>>> making an observation (equating a converged simulation with an >>>>>> observation). >>>>>> >>>>>> Mark >>>>>> >>>>>> On Wed, Nov 21, 2012 at 8:12 AM, Albert <mailmd2...@gmail.com> wrote: >>>>>> >>>>>> hello: >>>>>> >>>>>>> I am quite confused on how to repeat our MD in Gromacs. If we >>>>>>> started >>>>>>> from the same equilibrated .gro file with "gen_vel = no" in >>>>>>> md.mdp, >>>>>>> we may get "exactly" the same results which cannot be treated as >>>>>>> reasonable >>>>>>> repeated running. However, if we use "gen_vel=yes" for each round of >>>>>>> running, sometimes our simulation may not converged at our simulated >>>>>>> time >>>>>>> scale and we may get two results with large differences. >>>>>>> >>>>>>> So I am just wondering how to perform repeated MD in Gromacs in a >>>>>>> correct way so that our results can be acceptably repeated? >>>>>>> >>>>>>> thank you very much. >>>>>>> Albert >>>>>>> -- >>>>>>> >>>>>> -- >>> gmx-users mailing list gmx-users@gromacs.org >>> http://lists.gromacs.org/**mailman/listinfo/gmx-users<http://lists.gromacs.org/mailman/listinfo/gmx-users> >>> * 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-requ...@gromacs.org. >>> * Can't post? Read >>> http://www.gromacs.org/**Support/Mailing_Lists<http://www.gromacs.org/Support/Mailing_Lists> >>> >> ------------------------------**----------------- >> Erik Marklund, PhD >> Dept. of Cell and Molecular Biology, Uppsala University. >> Husargatan 3, Box 596, 75124 Uppsala, Sweden >> phone: +46 18 471 6688 fax: +46 18 511 755 >> er...@xray.bmc.uu.se >> http://www2.icm.uu.se/molbio/**elflab/index.html<http://www2.icm.uu.se/molbio/elflab/index.html> >> >> > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/**mailman/listinfo/gmx-users<http://lists.gromacs.org/mailman/listinfo/gmx-users> > * 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-requ...@gromacs.org. > * Can't post? Read > http://www.gromacs.org/**Support/Mailing_Lists<http://www.gromacs.org/Support/Mailing_Lists> > -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at 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-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
