Firefly and PC GAMESS-related discussion club

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

Re: Can molecular dynamics calculations run in firefly8?

Solntsev Pasha

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..

[ Previous ] [ Next ] [ Index ]           Mon Dec 10 '12 7:10pm
[ Reply ] [ Edit ] [ Delete ]           This message read 860 times