[gmx-users] to gro or not to gro

[Igor Druz]

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.


> 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.
>
>
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