On 2011-11-26 19:07, Igor Druz wrote:
On Sat, Nov 26, 2011 at 5:35 PM, <chris.ne...@utoronto.ca
<mailto: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.
You have the option to use pdb or gro or g96. The last format has even
more digits, and support for velocities. Pdb has no velocities and gro
has lowest precision. All of these are file formats that have not been
developed by the gromacs team, but were adopted from other packages. I
don't see what kind of warning we should issue when using a gro file,
without making it even more confusing.
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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