[gmx-users] Excluding the frozen atoms from all the calculation with Pressure coupling?
shaoqingfly1981 at gmail.com
Mon Dec 18 02:47:43 CET 2006
I am simulated a system of some atoms needed to be absolute fixed in certain position with the pressure coupling. I notice the discussions about the freezing group, constraint and the pressure in the mailing list. It seems to be tricking.
Will it be OK to exclude the fixed (frozen) atoms from all the calculations with pressure coupling if the system is big enough
that the frozen atoms will be always around the center of the box?
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