Nice lectures. Very concise and clear. But I have a question about the Fourier spacing in PME method when running MD on Gromacs. The common value for fourierspacing ranges from 0.1 to 0.16. The larger, the better, or the oppose? Could you explain a little bit? Thanks.
First of all, we don't use Gromacs very often, but it seems that the fourierspacing is the separation between grid point in the FFT calculation. Therefore, smaller fourierspacing provides larger number of grid points and a more accurate result.
Thanks! If you look information about periodic boundary conditions, the book Computer Simulations of Liquids by Allen is very good. Here is the link: www.amazon.es/Computer-Simulation-Liquids-Science-Publications/dp/0198556454
I think Tony meant that your title addressed temperature and pressure relationship to PBC but not volume. I really liked your talk and was wondering is the difference between vdw and columb potential always have a large gap between them such that the cutoff energy is difficult to find? If so any advice on the proper choice of such signifcant parameter? Thank you again and looking forward to your future talks
Unfortunately I have never used these approaches. However, I will have a look and maybe in the future I can prepare something. The following lectures will be about enhanced-sampling methods. Thank you very much for watching!
@@MoBioChem It will be very helpful if you could explain those methods in MD simulations. I am looking forward to the lectures on enhanced sampling methods.
