[gmx-users] to gro or not to gro

chris.neale at utoronto.ca chris.neale at utoronto.ca
Sat Nov 26 18:35:56 CET 2011

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?

2. The .gro files do not carry useless zeroes. you have it  
backwards... the gro files end up with fewer digits.

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.


-- 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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