Hi. I guess everyone writes their first blog at some point of time. Mine is now. So here it is ... tada my first blog...
Well, have been doing a lot of a MD simulations lately. My current favourite is implicit solvent simulations. The entire explicit solvent thing always seemed too brute force to me. Its not elegant, and nor is it computationally feasible for larger systems. Implicit solvent simulations suffer from their own problems, but I would consider their future much brighter. This is simply sue to the larger time scales that you can access using these simulations even on a normal desktop system. Larger time scales means better averages and thermodynamic properties are always averages, so better match with experiment. Speaking of Implicit solvent simulations, Gromacs does a good job, as well as any other currently. I especially like the OBC model for calculating Born radii which I am glad to say, I copied to MUST_READ folder when it first came out. It might still be lying there, that is another thing, but at least I can appreciate when a good...
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