AMBER Archive (2009)
Subject: [AMBER] How to get total energy of a system from QM/MM
From: gunajyoti das (guna_das78_at_yahoo.co.in)
Hi amber users,
Maximum number of minimization cycles reached.
NSTEP ENERGY RMS GMAX NAME NUMBER
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
Here the "PM3ESCF = -1020.4525" is the energy from the QM part ( the RNA residues), but if I want to get the total energy of the whole system in Kcal/mol, then how should I proceed from here.
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