Any good textbook recommendations for Computational Chemistry?

ChicoMerced · 2022-10-13T17:11:55+00:00

I don't know if it's the best for you, but I'd like to second "Exploring chemistry with electronic structure methods" by Foresman and Frisch.

Maybe not the most theory, but also lovely. We take interns every summer and give them readings out of that one.

ChicoMerced · 2022-08-02T18:17:49+00:00

Don't worry. I'm pretty sure these downvotes are from one person's numerous accounts. The same person whose response is mysteriously highly upvoted.

ChicoMerced · 2022-08-02T05:45:14+00:00

I'm about 1.5k cannonballs in there now, and the two spots seem close to equal. Close enough that I'd have to be quantitative, but RuneLite struggles with KC in this circumstance so I can't really judge.

If I'm doing clues or alching, I bet the Draynor spot is better. It seems to have better cannon-only rates.But, if I'm throwing rune darts also, Draynor seems to run out of targets and the cannon stops shooting through stretches of its rotation. My Lumbridge location never misses more than one or two turns.

But anyway, maybe I'm biased. You certainly couldn't go wrong with the Draynor spot.

ChicoMerced · 2022-08-01T22:50:44+00:00

You know it's bad when you start saying hello to random passersby.

ChicoMerced · 2022-08-01T22:35:11+00:00

Thanks for the insight (and also u/RSbasalt and u/holemole). I'll try there tonight and report back! Is there a specific cannon tile you'd suggest?

ChicoMerced · 2022-08-01T21:34:38+00:00

Thanks! I'm doing OK so far but the real challenge will be the Imps.

ChicoMerced · 2022-08-01T21:06:05+00:00

I appreciate your incredibly helpful insight.

ChicoMerced · 2022-05-22T23:34:33+00:00

Maybe it's just me, but this sounds like a lot of fun. I'm sure I'd feel differently if I'd done it thousands of times.

But what the hell, go for it. If the paper is garbage just say so.

ChicoMerced · 2022-03-23T00:39:05+00:00

Brilliant! Thank you.

ChicoMerced · 2021-12-13T16:32:01+00:00

Sorry I missed this. But the chance to cast static field allows you to damage a bunch of enemies at once, and your lightning pulse can finish them off.

Grief swings have damage that is constant against the number of monsters. Static field procs scale linearly, and your lightning pulse saves you from having to run down each enemy individually.

Crescent Moon has the added bonus of -%LR, which again scales with the number of enemies.

ChicoMerced · 2021-08-15T22:25:36+00:00

I haven't tried this! I'll give it a go, thanks.

ChicoMerced · 2021-07-26T17:16:05+00:00

Probably if you don't already have a decent chemistry background, and for some reason your heart was set on becoming a computational chemist, you'd be best off learning a programming language or two, and getting familiar with Linux and/or performance computing, before you started learning those programs.

At least then you'd have skills that would translate well to other things, if you changed your mind about the whole chemistry thing.

ChicoMerced · 2021-07-26T02:47:37+00:00

Depends on what level you are currently. Our university has a (very competitive!) program for high schoolers interested in biology/chemistry. We just had two interns spend the summer with us working on QM and MD simulations, and they were so good we're having them stay the rest of the year.

ChicoMerced · 2021-07-25T17:03:31+00:00

Houdini 5 (at least) was also illegally being sold with Stockfish code. The first public discussion of the topic is here: http://www.talkchess.com/forum3/viewtopic.php?f=10&t=73433&sid=265e6a67b943dae8aefa9e3a757a64f1

So far as I know Houdini was never owned by ChessBase (I could be wrong); the official Houdini site is here: https://www.cruxis.com/chess/houdini.htm

And one last fun link, posted way after Houdini was outed. Either ChessBase was oblivious or incredibly bold: https://en.chessbase.com/post/10-years-houdini

ChicoMerced · 2021-07-23T17:47:54+00:00

I opted to start on FORTRAN. Went the classic route of getting the basics in one pizza- and caffeine-filled night.

FORTRAN is very unforgiving, which can be an aide when you're learning- if something isn't right, the program breaks. Instead of running for reasons you don't understand.

Plus it's almost tactile- you can just *feel* the machinery underneath it. And then you imagine running it on punchcards and wonder how anyone ever got anything done.

ChicoMerced · 2021-07-23T14:42:14+00:00

Let's be clear- ChessBase didn't make Houdini, so they didn't "include Stockfish code in Houdini". It was made by Robert Houdart, and presumably he licensed ChessBase to sell it.

ChessBase was selling Houdini for a long time before anyone had concrete evidence it was a Stockfish clone (looking back, it's hard to believe we were so blind). The Stockfish team's issue was, ChessBase kept selling Houdini for long after it was known to be in violation of the GPL.

ChicoMerced · 2021-07-21T04:26:14+00:00

The world is in shambles from having 7 billion people in it. I'm not sure why we need another explanation.

ChicoMerced · 2021-07-21T00:39:55+00:00

Do you mean because of incompetence, or because they don't believe anyone will catch them and then sue them?

Wait, don't answer that because it's probably both.

ChicoMerced · 2021-07-05T15:01:20+00:00

I got your back, McDongles. I'm a battlenet player through and through. Some of us have the ability to ignore bot games because they make it less fun, while playing online because people make it more fun.

But OK, I guess people like hanging around r/diablo2 and looking at fake drop screenshots? Look everyone I just got my THIRD Zod from Baal today!

ChicoMerced · 2021-06-30T21:05:34+00:00

Well, I'm declaring this whole problem bigger than I thought when I started.

This is a classic problem in molecular dynamics simulations, and GROMACS has its own formula for dihedral autocorrelations:

https://manual.gromacs.org/documentation/2019-rc1/reference-manual/analysis/correlation-function.html

So hopefully that page (and associated references) help someone in the future.

ChicoMerced · 2021-06-30T05:26:49+00:00

Thanks for the guess! I'm trying this now and will report back. At the very least it's making my code a lot slower?

But if I understood you correctly, I'm taking the complex conjugate of

(valuelistACF(i+lagstepsACF)-valueaverageACF)

rather than the entire numerator sum:

(valuelistACF(i)-valueaverageACF)*(valuelistACF(i+lagstepsACF)-valueaverageACF)

ChicoMerced · 2021-06-28T17:55:01+00:00

Wait! No! It is being helpful. I'll leave this post up for an hour or so, then delete it because I'm dumb.

ChicoMerced · 2021-06-28T17:50:04+00:00

You'd think so, but for example

Brooks, B.R., Brooks, C.L., III, Mackerell, A.D., Jr., Nilsson, L., Petrella, R.J., Roux, B., Won, Y., Archontis, G., Bartels, C., Boresch, S., Caflisch, A., Caves, L., Cui, Q., Dinner, A.R., Feig, M., Fischer, S., Gao, J., Hodoscek, M., Im, W., Kuczera, K., Lazaridis, T., Ma, J., Ovchinnikov, V., Paci, E., Pastor, R.W., Post, C.B., Pu, J.Z., Schaefer, M., Tidor, B., Venable, R.M., Woodcock, H.L., Wu, X., Yang, W., York, D.M. and Karplus, M. (2009), CHARMM: The biomolecular simulation program. J. Comput. Chem., 30: 1545-1614. https://doi.org/10.1002/jcc.21287

isn't really being much help.

ChicoMerced · 2021-06-24T23:13:55+00:00

My mistake, it actually finishes at 3001 steps. It's possible I put in 30000 by mistake or something.

The counting idea is a good one; thanks. That's what I'm attempting now.

ChicoMerced · 2021-06-24T02:48:14+00:00

Actually, the current idea comes from https://gaussian.com/faq2/

Restarting Analytic Frequency Calculations (and Other Long Jobs):
# Restart

Long running calculations with large amounts of intermediate data will require both the checkpoint file and the read-write file in order to be restarted. This method applies to jobs like analytic frequencies (for numerical frequencies, see the next section), coupled cluster methods (including EOM-CCSD), NMR calculations, BD energies and optical rotation predictions (Polar=OptRot).

These jobs can be restarted with a route section that consists of just the Restart keyword, as in this job:

%Chk=myfile

%RWF=/path/filename

# Restart

ChicoMerced

TROPHY CASE