NVT Calculation - equilibrium state

mehr seven mehr.... at gmail.com
Mon Feb 17 18:12:51 UTC 2014

Dear All,

I have a question on NVT Calculation. I should calculate the free energy 
for my system. First I should do a run without constraint and analyses the 
trajectory such as energy, temperature , RDF to see if my system is in 
local equilibrium state before dealing with atoms distance (to calculate 
free energy). An equilibration run is to generate a starting point. After a 
short equilibrium at 300 K by velocity scaling, I found that T is constant 
after almost 3000 iteration. Now I need to do a production run for a time 
about 20PS.

Is that correct to run NVT calculation by using RESTART keywords to call 
the position and velocity files from previous NVT results? please correct 
me if I am wrong?

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