[Towhee-users] Calculated chemical potential for pure water using npt simulations-want to confirm

[Mohan m. s. <mar...@gm...>]

Hello experts,
                        My system consists of spc/e water molecules(215)
and performed NPT simulations for  1000000 steps , calculated chemical
potential as follows:

I got the following output
 u (Gibbs Total)                K    1   1    -5837.766      471.439
 u (NpT Insertion)              K    1   1    -3116.520      471.504
 u (NVT Insertion)              K    1   1    -3116.482      471.573


I used chemical potential =,-k T * ln(u (NpT Insertion) ) and converted
this value to kj and i got -45.6 which matches which experimental value.

My question is , whether the procedure i followed is correct or not. In
manual there is W( Rosenbluth weight ), How to calculate W( Rosenbluth
weight )? I have asked this question earlier but did not got any reply. I
would be very thankful if someone clarifies my doubt.

Thank you very much,
with regards,
Mohan