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2:03 AM
posted on January 24, 2022 by /u/SnowedInSwan

I’m an Australian currently doing my PhD. I looked at jobs before picking my field (computational material chemistry) and found plenty of jobs available (mostly in the US and Europe). This worked for me fine as I was keen to move overseas after graduation. However, I’m now thinking maybe I want to stay in Australia? There are very very few computational chemistry jobs that I have been able to f

 
 
10 hours later…
12:13 PM
posted on January 24, 2022 by /u/FalconX88

I'm using a software that in the back uses amber to run MD simulations. My main output here are *.netcdf files. How do I open those or better: convert them into some common file for representation of structures?` The documentation here is absolutely terrible but as far as I can tell Amber does not come with a way to convert these files. There are some entries in mailing lists (seriously, w

 
 
4 hours later…
4:38 PM
posted on January 24, 2022 by /u/uozp

PREFACE: I'm specifically talking about molecular dynamics and ab initio researchers. The computational materials community is so depressing compared to the computational biochem community. The comp biochem community is HUGE, they're always collaborating with each other and everyone is so excited about proteins, drug design, curing cancer, etc. There's always lots of popular excit

 
 
1 hour later…
5:50 PM
-1
Q: Computational Chemistry - differences between methods

michaelscott111What is the difference between second order and third order, etc, Moller-Plesset Perturbation theory? Also, why would one use MP3 over MP2?

 

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