Maxim A. Gureev

3 Questions 3 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 5,036 2 View

BLAST server connection problem?

Who have problems with homology modelling in Schrodinger Suite? Sequence query gives error 400 or running without ending. "Could not access NCBI to expand hits Blast Error: HTTP Error 400: Bad...

25 March 2020 2,988 4 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 8,504 2 View