Hi Philippe,
to do NVE calculations, switch on a constant volume run (ntb=1) and turn
off the thermostate (ntt=0) and the pressure control (ntp=0)
An NVE run is fixed volume though, not fixed pressure, the internal
pressure of your system will vary since the volume cannot relax in
reaction to it.
Thomas
On Mon, August 2, 2010 1:53 am, Philippe Pinard wrote:
> Hi amber users
>
> I have minimized, equilibrated my macromolecule in explicit solvent. Then
> I
> performed NPT and analyzed trajectories. How to do NVE calculations on the
> equilibrated system with fixed T, and fixed P?
>
> Thanks
>
>
>
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>
Dr. Thomas Steinbrecher
BioMaps Institute
Rutgers University
610 Taylor Rd.
Piscataway, NJ 08854
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Received on Mon Aug 02 2010 - 01:00:04 PDT
