[gmx-users] how long simulation takes to get stable when constrains is none in mdp file?

wang kelvin wangkelvin64 at gmail.com
Tue Aug 5 04:58:20 CEST 2008


i am doing simulation of  a system consists of  512 DMSO moleculers and 917
water moleculers.
the whole system is running under 290K and 1bar ,and constraints = none;
the simulation has taken 8000 ps ,but it seems not to get stable yet,because
RMSD keeps rising.
when i did simulation of the same system with constraints set all-bonds,it
usually get stable within 3000ps.
i wonder whether any mistakes has been made or it is normal.
can you give some hints?
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