On Sat, Nov 26, 2011 at 5:35 PM, <chris.ne...@utoronto.ca> wrote > 1. why repeat the calculations? If you're talking about simulations then > there is no need to repeat them due to this. You will get different answers > with the same starting coordinates if you simply change the initial > velocities. If you're talking about instantaneous energy calculations then > I suppose you might need to redo it, but they should be very quick, right? > > The calculations must be repeated. You are making irrelevant assumptions without knowing what the calculations are for.
> 2. The .gro files do not carry useless zeroes. you have it backwards... > the gro files end up with fewer digits. > > 0.417 or 4.172. Shall I continue? I know which one I prefer. > 3. it's a little annoying to find out that you already knew the answer. > Why not state that at the outset? Unless I misunderstand this point, this > will mark the end of my comments since holding back information on purpose > just wastes people's time. > > Check my 1st e-mail, please. It is NOT asking for clarification. It is requesting an explicit warning message. > Chris. > > -- original message -- > > I already knew the reason. But I had to find this out hard way. Now facing > a dreading prospect of repeating tons of calculations! Hence the request > for the "bad for the health" sign. Btw, gromacs issues a lot of warnings, > but not this one :D > > What a bright idea to switch from angstroms to nanometers! Now the gro > files carry a lot of useless zeros. > > > -- > 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 thewww 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> >
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