Hello I'd like to ask some question about simulated annealing with implicit solvent model. When I implement simulated annealing of small peptide with implicit solvent model, the output temperature trace (obtained from edr) shows exactly two times larger value comparing to the input values in mdp files. I wonder whether this is from my mistakes or possibly from some internal bug. Has any body experienced similar phenomena?
Thanks! Wonseok Followings are part of mdp files ; Implicit solvent options implicit_solvent = GBSA gb_algorithm = Still gb_epsilon_solvent = 78 ; Simulated annealing test annealing = single annealing_npoints = 13 annealing_time = 0 100 200 300 400 500 600 700 800 900 1000 1100 1200 annealing_temp = 0 300 300 400 100 400 100 500 1500 1500 500 300 300 ; Temperature coupling nsttcouple = 10 tcoupl = v-rescale tc_grps = System tau_t = 0.1 ref_t = 300
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