Maxim A. Gureev

2 Questions 2 Answers 0 Followers

Questions related from Maxim A. Gureev

How to improve Desmond MD/metadynamics calculations performance?

Which program parameters is useful to improve calculations performance (ns/day) of MD simulations without simulation quality loss?

29 June 2020 5,012 2 View

How to solve problem with momentum overflow in desmond metadynamics simulations?

During metadynamics calculation, Desmond gives error: -- Allowed momentum exceeded on 2 particles. 7187: force = (-3.0580500e+04 4.4492168e+04 -7.2957642e+03) momentum = (-2.9018593e+01...

04 September 2019 8,479 2 View