[gmx-users] Whether my simulation is conserved?

Seera Suryanarayana palusoori at gmail.com
Mon Sep 18 06:37:07 CEST 2017

Dear gromacs users,

I have done simulations for 100ns. To know whether my simulation is
conserved, I have preferred to do simulated annealing. I have set the
highest temperature as 350K at 25ns and allowed it go down to room
temperature 300K at 50ns. And eventually I executed the mdrun for 50ns at
300K(you can find SA parameters below). From this simulated annealing
trajectory how can I find global minima of protein?

;simulated annealing
annealing  = single single
annealing-npoints = 3 3
annealing-time = 0 25000 50000 0 25000 50000
annealing-temp = 300 350 300 300 350 300

Graduate student

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