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
Ok, those are with nmol 500, but it doesn't seem to matter that much. If
anybody asks, I can do all them again without that.
had you done this...
Any help would be really thankfull!
If you divide coul. recip by 500 everything is fine. are you using
twin-range + pme? That seems a strange combination. This is then a
buglet in g_energy, which does not divide coul recip by nmol. Will fix.
--
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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