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Reposted
This was illustrated during the hands-on session on calculating the potential of mean force (PMF) along a reaction coordinate using the AWH method in #GROMACS
Find the #tutorial here ➡ bit.ly/4c8xeWG and our #webinar on its application ➡ bit.ly/3xqERbY 📽️
Find the #tutorial here ➡ bit.ly/4c8xeWG and our #webinar on its application ➡ bit.ly/3xqERbY 📽️
June 11, 2025 at 12:23 PM
This was illustrated during the hands-on session on calculating the potential of mean force (PMF) along a reaction coordinate using the AWH method in #GROMACS
Find the #tutorial here ➡ bit.ly/4c8xeWG and our #webinar on its application ➡ bit.ly/3xqERbY 📽️
Find the #tutorial here ➡ bit.ly/4c8xeWG and our #webinar on its application ➡ bit.ly/3xqERbY 📽️
Alexandre gamified the end of the follow-up hands-on session: apply the tools and the methods just covered by setting up a competition to look for the best (and worst) mutant for the target. The best three were separated only by decimals by their docking score. 🎯
June 10, 2025 at 9:36 PM
Alexandre gamified the end of the follow-up hands-on session: apply the tools and the methods just covered by setting up a competition to look for the best (and worst) mutant for the target. The best three were separated only by decimals by their docking score. 🎯
Greetings from the School! It's good to remind oneself of these well tested tricks: 4x speed is significant! In addition to lots of other ways to speed up the simulations in the hands-on session we demonstrated what happens when you offload computation from CPU to GPU on Snellius at SURF.
June 10, 2025 at 8:35 AM
Greetings from the School! It's good to remind oneself of these well tested tricks: 4x speed is significant! In addition to lots of other ways to speed up the simulations in the hands-on session we demonstrated what happens when you offload computation from CPU to GPU on Snellius at SURF.