Hi David,
Thanks for your reply!
It is a pure ionic liquid system. I compared this energy result with that of
another system, found that the term of Coul.-recip. is very smaller (-
4664.24) than another system's result (-56014.1). All other terms of the
energy are in the same order of magnitute.
What does Coul.-recip mean?
PME is used for Coulomb interaction. Switch is used for LJ interaction.
1. abnormal result
Energy Average RMSD Fluct. Drift
Tot-Drift
---
Bond8121.16129.568129.564 0.000320592
3.20592
Angle 16284.9174.598174.578 -0.00090818-
9.0818
Ryckaert-Bell. 4489.18147.842144.019 -0.0115717 -115.717
LJ-141169.9734.081833.9909 -0.000861911 -
8.61912
Coulomb-14 2666.03191.396186.964 -0.0141849 -141.849
LJ-(SR)-32381.8146.511 146.4 -0.0019765-
19.765
Disper.-corr. -2462.415.292795.28651 8.934e-05
0.8934
Coulomb-(SR) -11046.1213.609210.484 0.0126112126.112
Coul.-recip. -4664.24 141.26136.108 0.0130948
130.948
Potential -17823.3250.663250.472 -0.00338716 -
33.8716
Kinetic-En.32678.4188.545188.545 -6.01562e-06 -
0.0601562
Total-Energy 14855.1163.416163.122 -0.00339318 -
33.9318
Temperature299.9651.730711.73071 0
0
2.normal results
Energy Average RMSD Fluct. Drift
Tot-Drift
---
Bond3707.66103.252103.238 0.000572337
5.7156
Angle 10644.9157.095157.095 4.14791e-06
0.0414228
Ryckaert-Bell. 3215.44108.937108.932 -0.000366312 -
3.65815
LJ-14 1314.1929.530329.5302 -3.01152e-05 -
0.300743
Coulomb-14 -14049.817.410417.4061 0.0001343981.34216
LJ-(SR)-11648.8158.786 158.35 0.00408289
40.7735
Disper.-corr. -1192.913.766083.73988 0.000153815
1.53606
Coulomb-(SR) -31913.4149.436148.956 0.004152841.4716
Coul.-recip. -56014.136.376436.0691 0.00163665
16.3442
Potential -95936.8248.465 246.67 0.0103406
103.266
Kinetic-En.23457.6186.095186.095 1.29671e-05
0.129495
Total-Energy -72479.2162.228159.458 0.0103536
103.395
Temperature 399.9283.172723.17272 2.21097e-07
0.00220797
2007/3/6, David van der Spoel [EMAIL PROTECTED]:
Qiao Baofu wrote:
Hi,
I have a 10 ns job. But when using the g_energy to calculate the
component of the energy, I got a positive total-energy!!
Who can give some suggestions? Thanks a lot!
what kind of system? do you happen to have an organic solvent?
in that case you should subtract the self energy per molecule
--
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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--
Sincerely yours,
**
Baofu Qiao, PhD
Frankfurt Institute for Advanced Studies
Max-von-Laue-Str. 1
60438 Frankfurt am Main, Germany TEL:+49-69-7984-7529
**
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