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Re: Can molecular dynamics calculations run in firefly8?

Solntsev Pasha
solntsev@univ.kiev.ua


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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