Re: [gmx-users] binding sites with MD

Nidhi, You might be interested in this tool: http://prody.csb.pitt.edu/drugui/ Here are slide from a talk about the method: http://mmbios.org/images/workshops/HandsOn2014/Lecture3.pdf And here is a tutorial: http://prody.csb.pitt.edu/tutorials/drugui_tutorial/drugui_tutorial.pdf I am sure that yo

Re: [gmx-users] binding sites with MD

Albert, I would love to, but I can't take time away from my work to do it, unfortunately. I'm not one of the devs on the project - I've just talked with them and played around with the tool while I was at PSC. You could always write them, or just bite the bullet and run a few simulations in NAMD :)