[gmx-users] Fw: LJ-14

[strony_w_w_w at op.pl]

Hi all.

I did 4ns MD of membrane made of three types of lipids.
Energies from g_energy:


Last frame read 1000

Statistics over 1000001 steps [ 0.0000 thru 2000.0001 ps ], 7 data sets

Energy                      Average       RMSD     Fluct.      Drift  Tot-Drift
-------------------------------------------------------------------------------
LJ-14                       9428.68    119.156    116.566 -0.0427948   -85.5898
Coulomb-14                 -54720.9    390.199    389.331  -0.045066   -90.1321
LJ (SR)                    -9079.34    421.262    414.621  -0.129049   -258.098
Coulomb (SR)                -180533    569.929    564.625   0.134354    268.709
Coulomb (LR)                -119731    151.186    149.017 -0.0441911   -88.3823
Potential                   -317483      404.1    396.095  -0.138621   -277.242
Total Energy                -265688    371.092     357.53  -0.172181   -344.363

gcq#57: "Kissing You is Like Kissing Gravel" (Throwing Muses)

  
I don't understand why is the term  for LJ-14 positive.   What could be the problem?

Please give me some comment on this?
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20050420/6d9a3329/attachment.html>