Brian Smith wrote:
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?
short-range
2) Why is there no Bond term in the potential energy?
Have you constrained them to be constant?
Mark
_______________________________________________
gmx-users mailing list gmx-users@gromacs.org
http://www.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [EMAIL PROTECTED]
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
