What is the best Programming Paradigm for MD simulations?
(for noobs: MD = Molecular dynamics)
>>7949633
The fuck it paradigm. Just write the code and don't give a fuck.
Oh and fuck writing your own molecular dynamics stuff, just extend LAMMPS.
>>7949663
It is not too good to be true?
It would be really convenient, because I'm not very experienced with writing programs desu.
Also I'd like to become a good physicist and not necessarly an über programmer.
Thank you for the LAMMPS tip. I'm definitively going to take a look at it, but I'm not entirely convinced that this is the universal solution to any MD problem.
>>7949633
you could have just typed molecular dynamics one time. Go fuck yourself and pull your head out of your ass you pretentious fuckstick
Anything that isn't OO. I would use imperative (with C or Go).
from the thumbnail i thought you were playing some weird version of dwarf fortress
>>7949814
I'm a physicist. I have a weird taste of humor.
It's difficult to recognize the intention of posters, but I'm going to assume the best of you: You are a troll. GTFO of /sci/, /pol/ is a much better place for you.
>>7949821
Yeah, I heard that OOP is not as good as I thought initally. Would you suggest to program in C++ but without trying to be OO?
>>7949824
I have to decide wether I'm going to make this MD simulation or to learn the basics of DF ^^
>>7949809
>>Also I'd like to become a good physicist and not necessarly an über programmer.
Then LAMMPS is for you. Making good molecular dynamics software requires a lot of parallel programming shit. MPI can be a pain to work with.
What are you trying to simulate? You fucking around with a toy model you made, simulating gases, simulating molecules, doing quantum molecular dynamics?
>>7949821
Kek, no one uses Go for molecular dynamics. C++ or fortran.
imperative
>>7949892
My task is to simulate dense fluids (we have not specified which substance yet). In the long term I should be able to predict how certain properties like c_V or sound velocity behave at various conditions.
I'm still learning about the hydrodynamic models, so you could think that I asked to early. But it's actually important for me, because I have to decide wether I should take the class in OO with C++.
>>7949892
I believe I'll do no QM, but others in my work group do.
>>7949957
At the molecular scale? If not sounds like you'll have to write your own sim code. If you have no programming experience, you should take a programming class.
Programming paradigms don't matter, just crank it the fuck out.
Almost everyone uses C++ for writing hard sims, if you can't write it, at least learn to read and compile it
>>7949965
Lucky you, I have been waiting on some quantum chem calculations for months now.
>>7949990
Oh yeah and lammps migjt be pretty great at that if it is molecular scale type stuff. Pic related low Re flow in lammps, it's the lammps logo
>>7949849
> I'm a physicist. I have a weird taste of humor.
Go back to your mirror hug machine you egotistical autist
Thanks to everyone so far, except to the Troll above me
