Hello<br><br>I'd like to ask some question about simulated annealing with implicit solvent model.<br>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?<br><br>Thanks!<br clear="all"><br>Wonseok <br><br><br>Followings are part of mdp files<br><br>; Implicit solvent options<br>implicit_solvent = GBSA<br>gb_algorithm = Still<br>
gb_epsilon_solvent = 78<br><br>; Simulated annealing test<br>annealing = single<br>annealing_npoints = 13<br>annealing_time = 0 100 200 300 400 500 600 700 800 900 1000 1100 1200<br>annealing_temp = 0 300 300 400 100 400 100 500 1500 1500 500 300 300<br>
<br><br>; Temperature coupling<br>nsttcouple = 10<br>tcoupl = v-rescale<br>tc_grps = System<br>tau_t = 0.1<br>ref_t = 300<br><br>