[gmx-users] to gro or not to gro
tsjerkw at gmail.com
Sun Nov 27 11:30:43 CET 2011
My my. Why is it a fault to adhere to ISO units (nm) over non-standard
(A)? It's a choice, but a choice is not faulty. The consequences may
be undesirable. But shouldn't a user, certainly a computation
scientist, understand the file formats, as an experimentalist should
know its solvent? And know the consequences of using one over another?
Mark is correct to state that a picometer uncertainty at the start has
no consequences for molecular dynamics simulations. For single point
eneriges they will have. But no one ever forced anyone to use GRO
rather than PDB format. That's the choice the researcher makes. And,
at least in my tutorial, that difference between GRO and PDB format is
stressed. The choice to use standard units is historical, and lies
decades back in time. Could we now change it to A, because a 'faulty'
choice was made?
I'm terribly sorry that you need to do a lot of work again, Igor. But
you can't shove the blame in another's shoes. You overlooked
something, lead by presumptions about standardization in units and
file formats. May I wonder why you only found out now, after all the
work has been done? This difference would have showed up with the
first test, right? But again, it's not us against you, and I'm sorry
you have to go through this. Trust me, most of us have had such
moments, although with a different aspect.
On Sun, Nov 27, 2011 at 11:03 AM, Igor Druz <idruz512 at gmail.com> wrote:
> You can put whichever spin you like into what is said, but there is a clear
> (and unnecessary) fault with the way coordinates are stored in gro files
> when made from pdb using pdb2gmx.
> On Sun, Nov 27, 2011 at 12:39 AM, Mark Abraham <Mark.Abraham at anu.edu.au>
>> On 27/11/2011 5:07 AM, Igor Druz wrote:
>> On Sat, Nov 26, 2011 at 5:35 PM, <chris.neale at 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.
>> You asserted that there should have been a warning without explaining why
>> this loss of precision was material. Chris knew that many uses of pdb2gmx
>> change the atomic configuration considerably, e.g. new hydrogen positions,
>> building termini, etc. so that any change of precision of coordinates is not
>> a big deal, and even less important once a simulation has run afterwards. If
>> you want to engage in constructive dialogue, please explain why the loss of
>> precision was material, in order to clarify the reason for your request for
>> a warning message. If you wish to blow off steam, please do it elsewhere.
>>> 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.
>> There's nothing to warn about. You thought that "switching from Angstrom
>> to nanometers" was significant somehow, and then assumed that different file
>> formats would definitely contain identical information, and didn't check
>> their contents.
>>> -- original message --
>>> I already knew the reason. But I had to find this out hard way. Now
>>> 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 at gromacs.org
>>> 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 thewww
>>> interface or send it to gmx-users-request at gromacs.org.
>>> Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>> gmx-users mailing list gmx-users at gromacs.org
>> 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-request at gromacs.org.
>> Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> gmx-users mailing list gmx-users at gromacs.org
> 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-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
Tsjerk A. Wassenaar, Ph.D.
Molecular Dynamics Group
* Groningen Institute for Biomolecular Research and Biotechnology
* Zernike Institute for Advanced Materials
University of Groningen
More information about the gromacs.org_gmx-users