[AMBER] Langevin thermostat in vacuu simulation o ..High RMSF of TEMP

From: CHAMI F. <fatima.chami.durham.ac.uk>
Date: Sun, 5 Oct 2014 17:21:34 +0000

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



 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
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