Qiao Baofu wrote:
Hi all,
I run an energy minization, then calculated the energy, obtained the
following results:
LJ-(SR) -4431.62 1905.29 1886.7 -27.08
-919.923
Coulomb-(SR) - 35926.5 14398.4 14389.9 -50.5129 -1715.95
Potential -46818.1 20524.5 20248.7 -341.91
-11614.9
Kinetic-En. 0 0 0
0 0
Total-Energy 0 0 0
0 0
Temperature 0 0 0
0 0
Why the Total-energy is not the sum of Potential and Kinetic-En.? Thanks!
In a minimization, you have no kinetic energy. Thus the potential energy
is the total energy and nobody bothered copying over the value.
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
