Talk:Task 7: MSUD - Structure-based mutation analysis

A few comments

• in the mdp file settings you say: "(make molecule whole again)" - As far as I understand it, this just disables periodic boundary conditions
• the table with the foldX results needs a few explanations - or get rid of it on the mainpage if you only look at the total energy anyways.
• the plot of the runtime looks like you're integrating something - we are not interested in the area under the curve, just the time at a point. Really minor, but it confused me. ;)

Boidolj 14:56, 25 June 2012 (UTC)