barostat

CJM chris... at pnl.gov
Sat May 5 01:11:00 CEST 2007


Hi:

As Juerg said, NPT is fully operational.  For use of the thermostating
issues, please look in /tests/FIST/regtest and
look for input files with NPT or grep for the section NPT.  This
should help.
CJM

On May 2, 11:40 am, "Nichols A. Romero" <naro... at gmail.com> wrote:
> Hi,
>
> Sorry for all my questions.
>
> I am interested in NPT dynamics simulation. I would like to understand how
> this is implemented.
> MD&NOSE is the NoseHoover Thermostat chains (for use with NVT), while
> MD&BAROSTAT
> seems to have its own thermostat. So the barostat has its on thermostat, and
> NoseHoover
> Thermostat chains (MD&NOSE) should not be used in conjuction with the
> MD&BAROSTAT?
>
> Thanks for all your help.
>
> --
> Nichols A. Romero, Ph.D.
> 1613 Denise Dr. Apt. D
> Forest Hill, MD 21050
> 443-567-8328 (C)
> 410-306-0709 (O)




More information about the CP2K-user mailing list