merc mertens wrote:
hello,
below are energies calculated for a 10 ns run.
the sum of the 1-4 terms should not be positive, i think.
does anyone know what could be the problem?
i use these parameters:
yes thats fine. just think of an alkane chain. the 1-4 Coulomb
interactions are H-H or C-C, all with the same sign and hence positive.
rlist = 0.9
coulombtype = PME
rcoulomb = 0.9
rvdw = 1.0
--> g_energy output:
Statistics over 5000001 steps [ 0.0000 thru 10000.0000 ps ], 7 data sets
Energy Average RMSD Fluct. Drift Tot-Drift
-------------------------------------------------------------------------------
LJ-14 26332.9 112.725 112.232 -0.00364844 -36.4844
Coulomb-14 256395 475.441 412.468 0.0819133 819.133
LJ-(SR) 135435 981.874 981.08 0.0136749 136.749
LJ-(LR) -3757.3 3.99437 3.99433 -6.70857e-06
-0.0670857
Coulomb-(SR) -1.4232e+06 1538.71 1413.21 -0.210844 -2108.44
Potential -1.46317e+06 1119.7 911.325 -0.225359
-2253.59
Total-Energy -1.16712e+06 942.923 679.441 -0.226485
-2264.85
--
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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