Dear all
in order to calculate the heat of evaporation I run a gas and bulk phase of a given solute eg. Heptane
using the same thermostat conditions
the RMSF of bulk phase (NPT) ( 1000 MOLECULES ) is 1.15 degrees
the RMSF of gas phase ( 1 molecule) is 50 degress
is this normal or do I have to adjust the friction coefficient gamma_ln for the gas phase
I copied in the following the output values of the temperature for gas phase
Thermostat used is Langevin
ntt = 3, gamma_ln = 1.0,
A V E R A G E S O V E R 5000000 S T E P S
NSTEP = 5000000 TIME(PS) = 5000.000 TEMP(K) = 297.42 PRESS = 0.0
MANY THANKS
Fatima
R M S F L U C T U A T I O N S
NSTEP = 5000000 TIME(PS) = 5000.000 TEMP(K) = 50.59 PRESS = 0.0
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Received on Sun Oct 05 2014 - 10:30:02 PDT
