On Mon, Jun 13, 2005, Osmar Norberto de Souza wrote:
>
> What type of ensenble (NTP, NVE, etc.) GBSA simulations generate?
GB simulations are non-periodic, so there is really no direct concept of
pressure in the calculation. The partial molar volume of the system does not
affect the system energy, so that is different from both constant pressure and
constant volume simulations of systems that actually have solvent.
How temperature is regulated depends on the value of ntt. Setting ntt=3 will
generate a canonical ensemble of conformations, whereas ntt=0 will generate a
microcanonical ensemble.
....hope this helps...dac
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Received on Mon Jun 13 2005 - 21:53:01 PDT
