[gmx-users] npt equilbration + density
baharmehrpuyan at yahoo.com
Fri Feb 8 16:49:22 CET 2013
Dear gmx users
My system is a single amino acid in water. I use two stage equilibration : NVT (300 k) and NPT (300k , 1 barr) with position restrain.
NPT simulation were done for 2.4 ns and 1.14 barr was obtained for pressure.
but density is 974.031 . is this reasonable?
should i change the NPT simulation time?
thanks in advance.
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