mra_bu at yahoo.com
Sun Nov 20 07:51:45 CET 2011
I have problems about density. I equilibrated my system consist 500 surfactants and 60000 water molecules in martini coarse-grained for 120 ns and my results of g_energy next pr.mdp for density are:
average = 907.701
err.est = 0.61
rmsd = 2.54989
tot-drift = -3.4173
I don't know about good quantity of err.est, rmsd and tot-drift for density adjustment? and when my system has been equilibrated?
May I know about my problem, please?
On the other hand, "density distribution for different groups of the system in terms of their distance from micell's COM distance" is considered In the articles about surfactants. I think that it is possible with g_density but this program compute the density as the function of box(nm). May I know about this problem, Please?
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