about Tamp and Pdamp value

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1

Hi Steve,
Hi all,

I want to use fix npt to termostat and barostat my system. But the pressure of the system oscillated undesirably. The timestep is 0.001, and Tdamp=0.05, Pdamp=0.5. Can you give me some advice for the choose of value of Tdamp and Pdamp?

Furthermore, how can keyword pchain and drag work with Pdamp and Tdamp well during simulation? Can you give some recommendation for the use of above keywords?

Best regards,

M.C.

2

Hi Steve,
Hi all,

I want to use fix npt to termostat and barostat my system. But the pressure
of the system oscillated undesirably. The timestep is 0.001, and Tdamp=0.05,
Pdamp=0.5. Can you give me some advice for the choose of value of Tdamp and
Pdamp?

Furthermore, how can keyword pchain and drag work with Pdamp and Tdamp well
during simulation? Can you give some recommendation for the use of above
keywords?

the manual already pretty much contains the generic recommendation that
can be given without any specific regard to the system at hand (and particularly
the units being used).

axel.