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Recently I got a chance to review what research topics I have been looking at in the field of AI for battery science in the past a few years. I would like to share it here, intending to attracting more discussions and potential collaborators. I expect to update the contents frequently.
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This post will talk about how to create a conda environment and use it in a machine without internet.
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Recently some people asked me how to get the parameters of OPLS-AA force field and set up a MD simulation for LAMMPS, here’s a brief tutorial mainly using an example of 10 ns NVT simulation of the system containing 1 solute (R) and 200 methanol solvent molecules. If you have other questions after reading the post, please let me know and I can add more details.
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Recently some people asked me how to make a picture of electrostatic potential map as shown in Figure 6 in my 2020 JACS paper. Although I think I could have made a more beautiful picture there… Some people are also interested in drawing the non-covalent interactions.
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Recently I have talked with several people about the use of explicit solvent molecules in QM calculations. I will summarize my personal thoughts here, it might be not fully correct, or even might be completely wrong. So any comments are welcome via the email in the left side bar.
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This post will talk about how to calculate COSMO-RS solvation free energies using COSMOtherm program.