Greetings,
A summary of different energy contributions is written to the the
md.log file during an MD calculation. Below is an extract,...
Energies (kJ/mol)
Angle Ryckaert-Bell. LJ-14 Coulomb-14
LJ (SR)
2.93814e+03 4.04053e+01 7.73620e+01 -2.06722e+03
-1.30833e+04
Coulomb (SR) Position Rest. Potential Kinetic En. Total
Energy
1.08433e+03 1.74709e+01 -1.09928e+04 7.09543e+03
-3.89738e+03
Temperature Pressure (bar)
3.03856e+02 8.52321e+02
The Potential energy is simply the sum of Angle, Ryckaert-Bell,
LJ-14, Coulomb(14), LJ(SR), Coulomb(SR) and Position Rest. energies.
I have two questions,...
1) What does the acronym 'SR' stand for?
2) Why is there no Bond term in the potential energy?
Regards,
Brian.
Dr Brian J Smith
The Walter & Eliza Hall Institute of Medical Research
1G Royal Parade, Parkville, Victoria 3050, Australia
Ph: +61 (0)3 9345 2687 Fax: +61 (0)3 9345 2686
http://www.wehi.edu.au/brian_smith
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