Jones de Andrade wrote:
Hi all.
First, I would like to apologize for the previous message. Maybe I've
been too "harsh"? Sorry for that.
Second, I would like to list all the energetic contributions for one
(same system, different run) run that g_energy allowed me to get:
Energy Average RMSD Fluct. Drift
Tot-Drift
-------------------------------------------------------------------------------
Bond 2.05116 0.0591887 0 - 0.123751
-30.9381
Angle 2.638 0.0664036 0 0.114896
28.7242
LJ (SR) -14.3726 0.0865671 0 -0.0877988
-21.9499
Disper. corr. -0.378693 0.00211843 0 -0.00185533
-0.463837
Coulomb (SR) 0.128875 0.0164563 0 0.000956545
0.239138
Coulomb (LR) 0.00237452 4.3944e-05 0 3.95014e-05
0.00987542
Coul. recip. - 145.145 0.660423 0.652976 -0.00137031
-0.34258
Potential -10.2211 0.138681 0 -0.0988822
-24.7207
Kinetic En. 7.67642 0.0990863 0.0988019 0.000103943
0.025986
Total Energy -2.54473 0.167497 0 -0.0987789
-24.6949
Temperature 123.15 1.5896 1.5896 3.34002e-06
0.000835011
Do you use an old version of g_energy with a newer mdrun?
--
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
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