[gmx-users] npt equilbration + density

Bahar Mehrpuyan 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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