Questions tagged [forcefields]

Questions related to forcefield development and use in matter modeling.

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5
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How do I generate an aluminum force-field for a LAMMPS input file?

I have been assigned a project on the generation of a force-field of Al (aluminum) for a LAMMPS potential. I have no idea how to proceed and what to do next. Can anyone please let me know how should I ...
13
votes
2answers
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 ...
13
votes
0answers
54 views

Help in developing skill in force matching of interatomic potentials?

I am building skills in using force matching from AIMD data (nonlinear least-squares minimization) to generate interatomic potentials for use in classical MD. I understand the concepts of selecting ...
19
votes
0answers
117 views

Benchmarking data for Ewald summation algorithms

Are there good benchmarks available for testing homemade Ewald summation code? Optimally it would be very nice if there was several types of systems. NIST has a very nice benchmark for energies of ...
27
votes
2answers
166 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? ...
13
votes
2answers
138 views

How to find out the total functional form of the forcefield that is being used for a current simulation in GROMACS?

This is a doubt regarding the usage of various forcefields together in MD simulation of hydrates. For Eg., we use TIP4P/ice for water molecules, OPLS-UA for methane and EPM2 for carbon dioxide and so ...