Undergraduate Computational Chemistry Conference

crashlight writes: "The MERCURY Consortium (Molecular Education and Research Consortium in Undergraduate computational chemistRY) has organized the first national conference in undergraduate computational chemistry at Hamilton College. Speakers are giving talks on subjects such as molecular recognition, drug design, and optomizing Gaussian. There was also a session on using Beowulfs for research. Computational chemistry is a hot area right now since researchers are able to tackle previously unsolvable problems due to increases in high-performance computing power. The MERCURY group uses a 32 processor SGI and a large Beowulf cluster for research."

Comments

Other conferences

[smoondog]

It is great to see a conference trying to get undergrads into comp chem. There are many other conferences that people should be aware of if interested in presenting their work:

ACS conferences (awards for student research)
The American Chemical Society, computers in chemistry division is extremely active.

The biophysical society conferences

Even informatics conferences such as PSB, Recomb or ISMB have comp chem in them occasionally. All of these have student travel support.

The problem with undergraduate conferences is that research can sometimes get buried. I hope the organizers work hard to prevent this.

-Sean

Image a ....

[Kiaser Zohsay]

Oh, never mind.

computational chemistry?

[tps12]

What place do computers have in chemistry? I mean, the TI-81 is pretty handy when you're trying to figure out how many moles of NaOH you need to add to 15% HCl to get a pH of 8.2, but in all honesty a P4 isn't going to be of much use there.

Real chemistry is about test tubes and stirring rods and funny smells. Leave simulation and computers in physics where they belong.

Re:computational chemistry?

[Peter T Ermit]

Say, for instance, you have the sequence of amino acids that make up a protein, but you don't know its three-dimensional shape. You need some serious CPU time to simulate it folding up, or to see how the active site of an enzyme interacts with its target, or numerous other tasks. It's still chemistry even if it doesn't stink up the lab.

Re:computational chemistry?

[tps12]

Well, that's a great point, except that it is biology.

Re:computational chemistry?

[lovebyte]

A few examples of comp chem are:

quantum chemistry computations

QSAR (look in Google)

compound selection. For instance you want to find all compounds similar to one chemical, your database contains 1 million of them, how do you do that?

combinatorial chemistry

Drug design: how do you measure absorption of drugs? Or why are these compounds drugs?

And many other things. Hope this helps. If you want to know more, check the ACS conferences sections on comp chem.

Re:computational chemistry?

[Anonymous Coward]

> I mean, the TI-81 is pretty handy when you're trying to figure out how many moles of NaOH you need to add to 15% HCl to get a pH of 8.2...

Thats a fine point, but its not chemistry. Its chemical technology.

Research chemists are very interested in problems that can be attacked using computational chemistry. Tiny-brained little "Popular Science"-reading folks like you can't see past the "Oh boy! I get to put this chemical into this beaker" part of the work to see that its the research that matters at the end of the day.

But thank you for showing such depth of ignorance in your post that you clearly recused yourself from being able to comment on the science of chemistry.

Re:computational chemistry?

[Daniel Dvorkin]

"Real chemistry" hasn't just been about "test tubes and stirring rods and funny smells" for a generation. Chemists (especially, but not exclusively, organic chemists) have been relying on automated analysis for years to do serious work. We can analyze complex compunds now in hours which once would have taken months or years, or have been simply impossible to analyze. Computational modeling of the formation and interaction of complex compounds is the next logical step.

Ah, hell with it. You're clearly a chemical Luddite.

Re:computational chemistry?

[the eric conspiracy]

Leave simulation and computers in physics where they belong.

Nonsense. Physics is done with nothing more sophisticated than a slide rule for calculations. If the problem can't be done with a slide rule, just make a few simplifying assumptions and try again. Even the great Enrico Fermi used nothing more than a slide rule.

Chemists, on the other hand have a much more difficult world. They can't simplify everything down to a trivial case because the atoms they deal with have their properties determined by their complex electonic structures, and the molecules are made up of assemblies of thousand and more atoms. To understand the behaviour of these structures you must have powerful computers.

THE OFFICIAL TACO-SNOTTING FAQ by poopbot

[Anonymous Coward]

Happy Troll Tuesday!

THE OFFICIAL TACO-SNOTTING FAQ [slashdot.org]
By J. Wipo Troll, Esq. [slashdot.org], $Revision: 1.16 $
[This article attempts to document a vile, ungodly practice that runs rampant through the homosexual geek and hacker community, a practice known as âoeTaco-snotting,â or simply âoesnotting.â Taco-snotting is something that few geeks dare talk about in free or open conversation, but it is nonetheless a widely-practiced and dangerous form of homosexuality. If you or anyone you know has ever engaged in Taco-snotting, please get professional help [adequacy.org] before it is too late. â"ed.]

Why do I keep receiving emails from an individual calling himself âoeCmdrTacoâ?
You have been receiving unsolicited mailings from a certain Robert âoeCmdrTacoâ Malda [cmdrtaco.net], owner of the popular technology website slashdot.org [slashdot.org]. Actually, itâ(TM)s not a very âoepopularâ site in the common sense of the word; the site is rife with pimply, antisocial geeks and hackers, zit-faced nerds, communists, dirty GNU hippies [yahoo.com], and other societal rejects and outcasts. Itâ(TM)s also home to one of the worldâ(TM)s largest suspected pædophile rings, the infamous âoeSlashdot crew.â
Whenever Mr. Malda gets bored (and who wouldnâ(TM)t, running a site like Slashdot all day), he roams through the user database, penis in hand, looking for people who might enjoy engaging in homosexual activities with him. How he determines this is anyoneâ(TM)s guess; but if you have a homosexual-sounding nickname, or a nick with a letter of the English alphabet in it, youâ(TM)re a potential candidate.
This time, he found you. Lucky you.

Mr. Malda seems to be speaking in some sort of code. Do you know what it means?
CmdrTacoâ(TM)s code language is relatively easy to decipher. This pervert prefers to speak in thinly-veiled sexual innuendo (yes, thatâ(TM)s right: he wants you) to evade the watchful eye of Slashdotâ(TM)s parent corporation, VA Software [yahoo.com]. Mr. Maldaâ(TM)s âoeCommanderâ is, of course, his penis: a small, withered little thing that lives in his pants and only comes out in the presence of other male geeks or at the beck and call of Maldaâ(TM)s own lubed-up right hand. His âoeTaco bells [sonymusic.com]â are the shriveled testicles that droop beneath his Commander, and his âoeTaco sauceâ is his thin, runny semen. It should be more than obvious to you now what he means if he asked you to âoering his Taco bellsâ or âoetaste his gourmet Taco sauce.â
I would also guess CmdrTaco asked you to engage in a practice known as âoeTaco-snottingâ and, if he was in a particularly depraved mood at the time, a âoecircle-snot.â

Good Lord. And, yes, he did. What is âoeTaco-snottingâ?
âoeTaco-snottingâ is the term used by Robert Malda to refer to the depraved act of fellating another man (homo- or heterosexual; CmdrTaco is rumoured to prefer raping unwilling victims), then blowing the semen out his nose and back onto the face and body of his victim. Naturally, a long, bubbly stream of milky-white semen is left on CmdrTacoâ(TM)s face [go.com], dribbling out of his nose and down his cheek: hence the term, âoeTaco-snotting.â
And if thatâ(TM)s not bad enoughâ¦
A âoecircle-snotâ is a Taco-snotting circle-jerk, another practice common among the Slashdot crew [bastardgenres.com]. CmdrTaco, CowboiKneel [aol.com], and Homos get together and snot each other with their gooey, sticky cum â" spooging their jizz-snot all over each otherâ(TM)s faces and pasty, white bodies, until theyâ(TM)re covered head to toe with their own and each otherâ(TM)s man juice. This vile, ungodly ritual can go on for hours. For the homosexual penetration that follows this lengthy foreplay, Roblowme is usually there to provide plenty of anal lubricant; he owns a limousine service and has ample supplies of motor oil and axle grease ready to go.
To complete this perverted orgy, fellow faggots Michael, Timothy, and Jamie will usually join in, dressed in tight leather mock-S.S. uniforms, jack boots, and leather gloves. The homosexual shenanigans that follow are nearly beyond description. The whole group begins to snot each otherâ(TM)s spunk and whip each otherâ(TM)s pudgy asses with riding crops and chains until their pale, white geek bodies are exhausted and soaked in stinking sweat from the hours of passionate, homosexual revelry.

Ewwwwww. So, can I stop receiving these emails?
Hopefully, but I wouldnâ(TM)t count on it.
To begin with, you most likely forgot to uncheck the âoeWilling to Snotâ checkbox in your account preferences. CmdrTaco has probably already got the hots for your wad (do you have a homosexual-sounding nick?), and heâ(TM)s probably already been lurking outside your bathroom window for weeks with a camera, some tissues and lube, just waiting to pounce and declare you his new bitch. Thereâ(TM)s no escaping a geek in heat (trust me), so itâ(TM)s probably too late for you, but you can possibly rectify this situation. To remove yourself from CmdrTacoâ(TM)s sights, log into your Slashdot account, go to your user page, click on Messages, and uncheck the box next to âoeWilling to Snot.â Maybe heâ(TM)ll ignore you. Probably not.

I canâ(TM)t stop receiving these emails from CmdrTaco!?
If you indulge him in a Taco-snot or two, hemight leave you alone. You might also want to look into mail filtering, restraining orders, or purchasing a heavy, blunt object capable of warding off rampaging homosexual geeks in heat. Trust me, when they charge⦠oh, the humanity. If he gets you, and you let him Taco-snot all over you, you will most likely end up tied up in his basement to be used as his sex slave for the rest of your life (or until he accidentally drowns you in spunk in a circle-snot).

Have you ever been Taco-snotted?
Unfortunately, yes. I first met Mr. Malda at an Open Source Convention [amazon.com]. He invited me back to his room for a game of Quake and some âoegourmet Tacos,â but when I got there, the perverted geek jumped me and handcuffed me to his bed, stripping me. After taking his âoeCommanderâ out of his pants, Mr. Taco made me suck the withered thing six times, virtually nonstop. He then performed his vile Taco-snotting ritual on me three times over the next two hours, bringing me to orgasm after orgasm after sweaty, mind-numbing orgasm⦠then he snotted my own thick, gooey jizz back onto my face out of his nostrils! He snotted me two more times, first into my mouth, then again on my exposed belly.
CmdrTaco invited several of his Open Source (or rather, âoeOpen Sauceâ â" man sauce) buddies over to continue their ungodly snotfest. European hacker and known überfaggot Linux Torvalds raped my ass [yahoo.com] with his âoemonolithic kernel [yahoo.com];â his partner-in-crime Anal Cox used their âoenetwork stackâ in a multitude of unspeakable ways on and in every orifice of my defenseless, tender, young body. Michael Sims was there in his leather Nazi uniform, caning my previously-virginal ass with a bamboo pole and ranting about âoeall those Censorware [spectacle.org] freaks out to get him.â

That is so disgusting! How did you finally escape?
After about 16 hours of countless unholy, homosexual atrocities perpetrated against my restrained body, they all finally went to sleep on top of me, sweat-soaked and exhausted. I was left there, completely covered in bubbly, translucent jizz-snot, chained to the bed, with half a dozen fat, pasty-white fags lying around and on top of me. Fortunately the spooge coating my flesh worked wonderfully as a lubricant â" I was able to squirm my way out of the handcuffs and slip out the back door (of the apartment, not their back doors). Iâ(TM)m just glad I survived the awful ordeal. These sexually-repressed hackers had alot of built-up spunk in their wads â" I couldâ(TM)ve easily been drowned!

Thatâ(TM)s horrible. Does âoeTaco-snottingâ have anything to do with CmdrTacoâ(TM)s âoespecial tacoâ?
No, thatâ(TM)s a different disgusting perversion CmdrTaco indulges himself in. Mr. Malda is usually not satisfied with merely snotting your own jizz back onto your face, he most often enjoys involving his own bodily fluids in his twisted games. WeatherTroll [slashdot.org] has spent some time trying to educate the Slashdot readership [slashdot.org] about this vile practice (emphasis added):
You may be wondering what CmdrTacoâ(TM)s âoespecial tacoâ is. You will be wishing that you hadnâ(TM)t been wondering after you finish reading this post. To make his âoespecial taco,â CmdrTaco takes a taco shell and shits on it. He then adds lettuce, takes out his tiny withered dick (otherwise known as his âoeCommanderâ), puts his âoespecial taco sauceâ on it which means he jacks off on the taco, and adds a compound to make the person who eats the taco unconscious. Of course, the compound does not make the person unconscious until the taco is fully eaten. Thus CmdrTaco force-feeds the taco to the unsuspecting victim. After all, who would knowingly eat shit and CmdrTacoâ(TM)s jizz?
After the victim is unconscious, he is held against his will and used for CmdrTacoâ(TM)s nefarious homosexual purposes. This includes shoving taco shells up the victimâ(TM)s ass, Taco-snotting, and getting Jon Katz involved. Trust me, you do not want Jon Katz anywhere near your unconscious body. Also, rumor has it CmdrTaco is looking for a new goatse.cx guy [goatse.cx]. Donâ(TM)t let it be you!
Different ungodly perversion, yet no less revolting. It should be clear to you now that Robert âoeCmdrTacoâ Malda is a very, very sick individual, as are most of the Slashdot editors.

Does Jon Katz get involved in any of this? I thought he was a pædophile, not a homosexual.
Actually, Jon Katz is a homosexual pædophile. Heâ(TM)s also a coprophiliac, and, many suspect, a zoophile. Mr. Katz is somewhat of a loner and doesnâ(TM)t involve himself in the circle-snots, but that doesâ(TM)t mean heâ(TM)s any less of a freak than the rest of the Slashdot crew. Katz often engages in a game called âoejuicy-douching [aol.com]â with a harem of little-boy slaves that he has collected over the years: yet another vile practice which involves administering an enema to himself of the little boyâ(TM)s urine (forced out of them with a pair of pincers), spooging the vile muck from his ass back into the enema bag, then dribbling and slathering the goo all over himself and the boyâ(TM)s chained, naked bodies. If heâ(TM)s in the mood, he will sometimes skip refilling the enema bag from his distended anus and just squirt it from his ass [microsoft.com] onto the crying, terrified boys. Unwilling boys are further tortured with the pincers until they comply and allow Mr. Katz to juicy-douche them at will. A boy will usually last about two years before Mr. Katz either accidentally drowns them in diarrhea or kills them once they get too old, usually around 13 or 14.
Not content with being a pædophilic coprophile, Mr. Katz is also quite the zoophile. As if the sexual escapades with the helpless little boys arenâ(TM)t enough, Jon usually enjoys his juicy-douches best when his penis is firmly planted in a female goatâ(TM)s anus [yahoo.com]. He is also rumoured to get off on watching his little boys eat the goatâ(TM)s small, bean-like turds, and he often kills his older boys by letting his goats trample them.

â¦Are you getting hard writing this?
Why, yes. :) Join me in a WIPO-snot?

No, thanks. Iâ(TM)m already CmdrTacoâ(TM)s boi toi.
________________________________________

* The URL of this document is
* Previous revisions are publicly available at

$Id: tacosnotting.html,v 1.16 2001/12/28 21:20:03 wipo Exp $
Copyright © 2001 J. Wipo Troll, Esq. [slashdot.org] Verbatim crapflooding of this document is permitted in any medium, provided this copyright notice is preserved, and next time you take a dump, you think of the WIPO Troll and all heâ(TM)s done to make Slashdot a better place.

- posted by poopbot: because even your grandmother can use lunix

8rHMK07wG3 Post #484

*BSD is dying by poopbot

[Anonymous Coward]

Happy Troll Tuesday!

It is now official. Netcraft confirms: *BSD is dying

One more crippling bombshell hit the already beleaguered *BSD community when IDC confirmed that *BSD market share has dropped yet again, now down to less than a fraction of 1 percent of all servers. Coming on the heels of a recent Netcraft survey which plainly states that *BSD has lost more market share, this news serves to reinforce what we've known all along. *BSD is collapsing in complete disarray, as fittingly exemplified by failing dead last in the recent Sys Admin comprehensive networking test.

You don't need to be a Kreskin to predict *BSD's future. The hand writing is on the wall: *BSD faces a bleak future. In fact there won't be any future at all for *BSD because *BSD is dying. Things are looking very bad for *BSD. As many of us are already aware, *BSD continues to lose market share. Red ink flows like a river of blood.

FreeBSD is the most endangered of them all, having lost 93% of its core developers. The sudden and unpleasant departures of long time FreeBSD developers Jordan Hubbard and Mike Smith only serve to underscore the point more clearly. There can no longer be any doubt: FreeBSD is dying.

Let's keep to the facts and look at the numbers.

OpenBSD leader Theo states that there are 7000 users of OpenBSD. How many users of NetBSD are there? Let's see. The number of OpenBSD versus NetBSD posts on Usenet is roughly in ratio of 5 to 1. Therefore there are about 7000/5 = 1400 NetBSD users. BSD/OS posts on Usenet are about half of the volume of NetBSD posts. Therefore there are about 700 users of BSD/OS. A recent article put FreeBSD at about 80 percent of the *BSD market. Therefore there are (7000+1400+700)*4 = 36400 FreeBSD users. This is consistent with the number of FreeBSD Usenet posts.

Due to the troubles of Walnut Creek, abysmal sales and so on, FreeBSD went out of business and was taken over by BSDI who sell another troubled OS. Now BSDI is also dead, its corpse turned over to yet another charnel house.

All major surveys show that *BSD has steadily declined in market share. *BSD is very sick and its long term survival prospects are very dim. If *BSD is to survive at all it will be among OS dilettante dabblers. *BSD continues to decay. Nothing short of a miracle could save it at this point in time. For all practical purposes, *BSD is dead.

Fact: *BSD is dying


- posted by poopbot: information likes to be narrow

mQnWoeSbX5 Post #485

SGI=the sexy

[linzeal]

Does anyone know of a linux cluster manufacturer with designes approaching the SGI level of sexy (on the outside)? How the hell are you supposed to pick up art chicks with beige boxes ?

Re:SGI=the sexy

[Anonymous Coward]

you could try the xServe.

plus, its alot cheaper than the SGI.

Real chemistry about Testubes?

[purduephotog]

Yeah, right. Want to make a few million compounds just to figure out what their absorbance spectra is? How about trying to figure out where to add an atom or two to change the colour of the compound?
Computational chemistry is a very important and powerful field. Simulation and modeling of quantumn calculations save millions of dollars
Haven't you heard of 'folding@home'?

Re:Real chemistry about Testubes?

[tps12]

That's a fine point, except that those are physics and biology, respectively.

Re:Real chemistry about Testubes?

[DrFrob]

So, there are many subjects that are arguably chemistry (the lines between biology, chemistry, and physics are very broad). However, the color of a compound and what aspects of a molecule's electronic structure make it be a certain color, is chemistry in its prime.

Also, a compound's absorbance spectrum and its color are both a result of the same thing and thus should not be referred to as physics and biology.

WOW!

[Anonymous Coward]

Imagine a Beowulf cluster of those things, hur hur!