On Sat, Nov 26, 2011 at 5:35 PM, <span dir="ltr"><<a href="mailto:chris.neale@utoronto.ca">chris.neale@utoronto.ca</a>></span> wrote<br><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
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?<br>
<br></blockquote><div><br></div><div>The calculations must be repeated. You are making irrelevant assumptions without knowing what the calculations are for.</div><div> </div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
2. The .gro files do not carry useless zeroes. you have it backwards... the gro files end up with fewer digits.<br>
<br></blockquote><div><br></div><div>0.417 or 4.172. Shall I continue? I know which one I prefer.</div><div> </div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
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.<br>
<br></blockquote><div><br></div><div>Check my 1st e-mail, please. It is NOT asking for clarification. It is requesting an explicit warning message.</div><div> </div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
Chris.<br>
<br>
-- original message --<br>
<br>
I already knew the reason. But I had to find this out hard way. Now facing<br>
a dreading prospect of repeating tons of calculations! Hence the request<br>
for the "bad for the health" sign. Btw, gromacs issues a lot of warnings,<br>
but not this one :D<br>
<br>
What a bright idea to switch from angstroms to nanometers! Now the gro<br>
files carry a lot of useless zeros.<span class="HOEnZb"><font color="#888888"><br>
<br>
<br>
-- <br>
gmx-users mailing list <a href="mailto:gmx-users@gromacs.org" target="_blank">gmx-users@gromacs.org</a><br>
<a href="http://lists.gromacs.org/mailman/listinfo/gmx-users" target="_blank">http://lists.gromacs.org/<u></u>mailman/listinfo/gmx-users</a><br>
Please search the archive at <a href="http://www.gromacs.org/Support/Mailing_Lists/Search" target="_blank">http://www.gromacs.org/<u></u>Support/Mailing_Lists/Search</a> before posting!<br>
Please don't post (un)subscribe requests to the list. Use thewww interface or send it to <a href="mailto:gmx-users-request@gromacs.org" target="_blank">gmx-users-request@gromacs.org</a>.<br>
Can't post? Read <a href="http://www.gromacs.org/Support/Mailing_Lists" target="_blank">http://www.gromacs.org/<u></u>Support/Mailing_Lists</a><br>
</font></span></blockquote></div><br>