AMBER Archive (2009)
Subject: [AMBER] How to get total energy of asystem
From: gunajyoti das (guna_das78_at_yahoo.co.in)
Hi Amber users,
NSTEP ENERGY RMS GMAX NAME NUMBER
Here what does the E+03, E-01 and E+00 mean and if I want to get the total energy of the system, how should I proceed from here. I want to express the total energy of the system in KCal/mol.
Further, instead of the DNA duplex if I want to consider a RNA duplex then what Force Field should I use. I tried to use ff99SB, using the following command
$AMBERHOME/exe/xleap -s -f
but the RNA residues were not recognised.
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