[gmx-users] problem of nvt and npt

Mark Abraham mark.abraham at anu.edu.au
Sun Mar 9 18:58:08 CET 2008

> Hi gmx-users,
> I simulated protein in water for 3ns production in NPT condition
> throughout
> my simulation, it ran fine. I did n't do NVT at all either in
> equilibration
> or  production. Will it give bad results if I run in NPT through out
> simulation?

Probably not. It is often a good idea to do some equilibration at NVT to
get the velocities stable at your temperature before you relax the box
size with NPT, but if what you've done hasn't crashed, then both
procedures will converge to the same ensemble with enough simulation time.


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