[gmx-users] equilibration time and NVT run

Fri Sep 9 18:47:30 CEST 2005

I want to equilibrate an isolated polymer chain in water at atmosperic pressure
and different temperatures and later to calculate the radius of gyration of
that chain. 

How long should I equilibrate the chain in NPT ensemble? after equilibration I
am going to do NVT ensemble to get the radius of gyration value.

If I do equilibration in NPT for a long time (10 ns) do I have to do NVT or I
can get the values for Rg from NPT run?

Argyris Karatrantos

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