Questions tagged [forcefields]
Questions related to forcefield development and use in matter modeling.
9
questions
10
votes
1
answer
303
views
Basics of numerical energy minimization techniques used in molecular dynamics?
The question below describes my plan to make a basic molecular dynamics calculation using a Python script rather than a canned, self-contained program.
There seems to be three parts:
a model of the ...
- 1,894
8
votes
0
answers
99
views
DIY molecular dynamics for Xenes on crystal surfaces; where can I get applicable open-source force field parameters that I can use in my scripts?
The linked question(s) below describes a DIY project to simulate how Xenes (honeycomb nets of atoms like graphehe) behave on single crystal surfaces. Behaviors include rotation, strain, and heigh ...
- 1,894
18
votes
2
answers
2k
views
What is the cutting edge for open-source Force-Field generation?
The adoption of atom-typing allowed for the creation of incredibly widely used force-fields (FF) such as GROMOS/AMBER/OPLS and many more. Because of the assumptions ...
- 4,306
8
votes
1
answer
224
views
Parameterize a complex that contains Transition metal (Build Force Field)?
It is a general question. I know, but I need some help.
I am interested to parametrize a complex that contains transition metal like Ru and Pt etc.
Furthermore, I will use this Force Field to do ...
- 1,285
36
votes
2
answers
870
views
Machine learning interatomic potentials for molecular dynamic simulations: are they good?
I know the general question of machine learning in computational chemistry has been already raised here: What is the current status of machine learning applied to materials or molecular systems?
...
- 843
26
votes
1
answer
314
views
Benchmark Timings of Machine Learning Potentials vs Molecular Mechanics Force Fields
Machine learning is an increasingly common tool for developing force fields for molecular dynamics simulations. It's not totally clear what should be considered a machine-learning potential, but let's ...
- 3,524
14
votes
2
answers
890
views
Finding parameters for a molecule in various forcefields
Let's say I want to run a simulation for benzene in GROMACS using parameters from a certain force-field. I logged on to the Automated Topology Builder, I looked up benzene, and I found an ITP file for ...
- 4,141
13
votes
3
answers
4k
views
What does "force field" mean?
In MD simulations we often hear the term force field.
What is it?
We know, for example that, Gromacs provides various types of forcefields.
- 1,674
8
votes
0
answers
123
views
Calculate FF interaction energy of small molecular dimers [closed]
I have a set of molecular dimers (~25 atoms) for which DFT-D3 interaction energies are calculated by Psi4 and Turbomole program. Now I want to compare these values against Force-Field methods like UFF/...
- 810