[gmx-users] g_energy and/or g_enemat
silvasantosster at gmail.com
Wed Jan 10 17:53:55 CET 2007
I have doubts in as to use g_energy and/or g_enemat to calculate the free
energy of a molecule (1JNR.pdb)reductase of the APS. I made two dynamic the
temperatures of 300K and 311K.Waht´s the best option enters these two
programs for the calculation? The calculated energy is stabilization energy?
end options -temp or -fettemp?
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