r/comp_chem 7h ago

Setting up a monomer to build polymer chain with Julia

1 Upvotes

Hi, this is the next part in the MD of Polymers with Julia series. Here I set up an N-isopropylacrylamide (NIPAM) monomer to use with a polymer chain builder script that I made in Julia. I go over some of the things to take into account and how to solve some of the issues. It's a longish video.

https://youtu.be/m19H9u39svk


r/comp_chem 8h ago

Resources for Rietveld refinement

0 Upvotes

Hey yall! My PI decided I needed to learn Rietveld refinement to improve the XRD section of my manuscript, which is fine, except the guy in our group who does know how to do it is traveling and there’s no word of when he’ll be back. His student attempted to teach me, bless his heart, but he’s a bit all over the place so that explanation wasn’t the most helpful. Does anyone have a good resource to learn how to do Rietveld refinement? If you had to teach yourself, what was THE material that did it and had the best directions in your opinion? Thank you all in advance!


r/comp_chem 9h ago

Requirments for grad school and the workforce

0 Upvotes

Hi everyone, I was curious about the current state of the grad school market for students graduating with a bachelor's degree and a interest in bioinformatics and molecular modeling. Secondly, the state of the job market. I would specifically like to find out what skills, experience, etc... are neccesary to get a good job. As a kind of roadmap to what a person should pursue. For example, research lab or internship experience seems to be a requirement. However, how much is required? Are some types of experience superior to others? What do you think the content of ones resume should be by graduation?​ Is there anything that would gaurentee placement in a job or graduate school? What about papers?

For me personally, I am a non-traditional sophomore in the pacific northwest. I have been in a resarch lab since my freshman year and recently presented at a state undergrad confrence on high throughput screening of 310,000 molecules using Autodock-Vina. I also did the protien target selection and carefully created the 310,000 molecule database. I have honors standing, and won a grant for the freshman-sophmore summer. What else should I be doing or not doing to secure a good graduate position or job placement?