[gmx-users] to gro or not to gro

Igor Druz idruz512 at gmail.com
Sat Nov 26 19:07:33 CET 2011

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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