Messages

1

General Questions and Answers / Re: about temperatureProfile in NonEquilibriumMomentumExchange Methods

« on: February 18, 2016, 16:52 »

See http://quantumwise.com/publications/tutorials/item/834-calculating-interfacial-thermal-conductance-using-molecular-dynamics for a lot of nice details

Thank you! 

2

General Questions and Answers / Re: about temperatureProfile in NonEquilibriumMomentumExchange Methods

« on: February 18, 2016, 16:52 »

This method essentially does the same as the "Temperature Profile" analysis in the MDAnalyzer tool.
So if you set up your momentum-exchange-hook as

Code

momentum_exchange_hook = NonEquilibriumMomentumExchange(
    configuration=bulk_configuration,
    exchange_interval=100,
    heat_source='right',
    heat_sink='left',
    update_profile_interval=20,
    profile_resolution=2.0*Ang
)

To activate the calculation of the temperature profile make sure that the update_profile_interval is larger than zero, as this value determines how often the temperature profile is sampled.
Via the parameter profile_resolution the bin width of the temperature profile can be set.

Then, after the simulation has finished, you can query the temperature profile via

Code

(z_values, t_profile) = momentum_exchange_hook.temperatureProfile()

It will give you two PhysicalQuantity arrays z_values and t_profile, which you for example can plot it using pylab

Code

import pylab

pylab.plot(z_values.inUnitsOf(Ang), t_profile.inUnitsOf(Kelvin))
pylab.show()

or process the data in any other way you want.

However, I would recommend to use the corresponding feature in the MDAnalyzer, as this allows you to specify a start time which makes it easier to check for convergence of the profile.

I will try it, thanks a lot

3

General Questions and Answers / about temperatureProfile in NonEquilibriumMomentumExchange Methods

« on: February 17, 2016, 06:03 »

Hi,I found "NonEquilibriumMomentumExchange Methods"
http://www.quantumwise.com/documents/manuals/latest/ReferenceManual/index.html/ref.nonequilibriummomentumexchange.html
one of methods is "temperatureProfile()" .
so, how can i to use it? Is there a example?

4

General Questions and Answers / Re: about Non-Equilibrium Momentum ExchangeType

« on: November 22, 2015, 07:07 »

Thank you!

5

General Questions and Answers / about Non-Equilibrium Momentum ExchangeType

« on: November 19, 2015, 15:34 »

Hi,
In Non-Equilibrium Momentum ExchangeType, can I change the temperature of heat source or heat sink?

6

General Questions and Answers / Re: Problem about ploting temperature profile

« on: November 10, 2015, 07:58 »

Thank you very much!  if  this bug will have been fixed, please tell me.  or can i get the temperature gradient without GUI, just in ATKPython?

7

General Questions and Answers / Problem about ploting temperature profile

« on: November 8, 2015, 14:41 »

Hi,
 I build a nanowire and test its thermal conductance, i follow the tutorial Calculating Interfacial Thermal Conductance using Molecular Dynamics , the nanowire i build is about 120 nm(about 9000 atoms), then i open MDAnalyzer plugin, plot the Temperature profile, I get the picture. and then  i build a nanowire about 200nm ( 13000 atoms), and use the same way to calculate,  and then i push the plot button in Temperature profile, I get nothong. So, how can i do to fix this problem？

8

General Questions and Answers / Re: How to export graphic of bandstructure in given size?

« on: April 1, 2015, 10:29 »

Thank you

9

Scripts, Tutorials and Applications / Re: How to export data without GUI？

« on: March 30, 2015, 04:27 »

OK，Thank you！

10

Scripts, Tutorials and Applications / How to export data without GUI？

« on: March 29, 2015, 04:40 »

Hi，if i get a "**.nc" file ,and i want to get the date of bandstructure, how can i export txt file without GUI, just in python ?
Thank you!

11

General Questions and Answers / How to export graphic of bandstructure in given size?

« on: March 26, 2015, 13:22 »

I want to know how to export graphic of bandstructure in given size ,for example 400*300.
so ,how can I do?