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Re^4: Can molecular dynamics calculations run in firefly8?

Siddheshwar Chopra

Dear Sir,
I have as suggested by you started working on the simple molecule H2O.


On Tue Dec 11 '12 10:48pm, Solntsev Pasha wrote
>Dear Siddheshwar.

>Before you start do real job, i would suggest you to play around with water molecule to understand how everything works.

>Incomplete manual will be very helpful for you

>Also, you will find a lot of information in the section "Manuals". Even more, you can do a search withing the forum and documentation.

>If you have a specific problem fill free to ask. People are ready to help you. But please, check input files examples, read manual and play around with very simple system first.
>God luck,

>On Tue Dec 11 '12 11:00am, Siddheshwar Chopra wrote
>>>Dear sir,

>>Could you please mention the complete line of the code for getting output data for all the temps. You just mentioned below??

>>Thnks in advance...
>>On Mon Dec 10 '12 7:10pm, Solntsev Pasha wrote
>>>Dear Siddheshwar.

>>>Check TEMP in $FORCE.

>>>TEMP = an array of up to ten temperatures at which the
>>>    thermochemistry should be printed out. The
>>>   default is a single temperature, 298.15 K. To
>>>  use absolute zero, input 0.001 degrees.


>>>for properties at 0K, 100K, 200K, 300K, 400K.

>>>Hope this help.

>>>On Mon Dec 10 '12 4:56pm, Siddheshwar Chopra wrote
>>>>Dear sir,
>>>>I wish to know is it possible to have all the thermochemical properties calculated for a specific range of temperatures in firefly??? If yes how to do it? I have used gabedit but unsure about reading itsb output. Please help..

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