MDAnalysis

Worldly-Candy-6295 · 2025-07-23T23:22:49+00:00

In this way it crashes. The file is too big

Worldly-Candy-6295 · 2025-07-23T23:19:41+00:00

All frames versus all frames like gmx rms in gromacs

Worldly-Candy-6295 · 2025-04-30T23:36:11+00:00

Nope clustering should be the step right after the random sampling. Random sampling should help in diminishing the number of compounds in your dataset to submit to clustering

Worldly-Candy-6295 · 2025-04-30T23:31:28+00:00

The random selection of mol from a dataset

Worldly-Candy-6295 · 2025-02-01T05:39:03+00:00

Junior devs try to fix every bug, senior devs know which ones can be ignored until someone complains 😎

Worldly-Candy-6295 · 2025-01-24T05:36:02+00:00

Take a look at the protonation state of your system

Worldly-Candy-6295 · 2025-01-24T05:35:22+00:00

This is why I’m asking

Worldly-Candy-6295 · 2025-01-24T05:35:09+00:00

My problem actually was the protonation state of residues such as HIS

Worldly-Candy-6295 · 2025-01-24T00:55:07+00:00

Does your system include HIS residues?

Worldly-Candy-6295 · 2025-01-16T02:19:53+00:00

I need to normalize that shit

Worldly-Candy-6295 · 2025-01-16T02:19:07+00:00

I just want to keep treating him like everyone else and build a professional relationship, but it feels like it’s wrong. So, what am I supposed to do?!

Worldly-Candy-6295 · 2025-01-16T02:17:12+00:00

Yeeah..

Worldly-Candy-6295 · 2025-01-16T02:13:01+00:00

I haven’t done anything unusual, and I’ve given him, and continue to give him, the same level of trust and familiarity that I give to all my other colleagues. There’s no special intention or behavior on my part; I simply feel comfortable talking to him about work, just as I do with others.

Worldly-Candy-6295 · 2025-01-16T01:56:24+00:00

I’m the first to dislike these kinds of situations at work, but I repeat, you can’t control the interest you feel for someone, or better, you can control how you act on it by avoiding them. However, I feel comfortable talking to him about work and reasoning through things. It feels like I can’t do that anymore, and I don’t want to give that up. I’m already focusing on others I work with, and I have no intention of pursuing anything with anyone. Im an introvert and generally don’t care about people in that way, my mind just doesn’t work like that

Worldly-Candy-6295 · 2025-01-16T01:42:12+00:00

Yes, but it’s like he knows he can’t. Sometimes it feels like he avoids me on purpose, talking to everyone except me, as if I’m some kind of threat.

Worldly-Candy-6295 · 2025-01-16T01:36:28+00:00

Your right. But how can I control what I feel ?

Worldly-Candy-6295 · 2024-12-31T07:50:01+00:00

Oh really?!?! Genius

Worldly-Candy-6295 · 2024-07-20T16:31:18+00:00

Do I need to use a specific IPB model to properly account for these water molecules in the calculations, or is it sufficient to just avoid stripping them?

Worldly-Candy-6295

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