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Re^3: Can molecular dynamics calculations run in firefly8?

Solntsev Pasha
solntsev@univ.kiev.ua


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 http://classic.chem.msu.su/gran/gamess/Firefly_input_rev002.pdf

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,

Pavel.


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.

>>TEMP(1)=0.001,100,200,300,400

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

>>Hope this help.

>>Pavel.
>>
>>
>>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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