Firefly and PC GAMESS-related discussion club


 
Learn how to ask questions correctly  
 
 
We are NATO-free zone
 



Re^2: Can molecular dynamics calculations run in firefly8?

Siddheshwar Chopra
sidhusai@gmail.com



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..


[ Previous ] [ Next ] [ Index ]           Tue Dec 11 '12 11:00am
[ Reply ] [ Edit ] [ Delete ]           This message read 749 times