[gmx-users] Dielectric Constants
Size Zheng
alexzheng42 at gmail.com
Tue Jun 5 08:37:32 CEST 2012
Dear All,
I would like to calculate the dielectric constant of an ice crystal system in a simulation had about 1 ms.
I used g_dipoles command to do this. The obtained results seemed that they were only the values of the last frame in the simulation but not the average values,
Dipole moment (Debye)
---------------------
Average = 2.1561 Std. Dev. = 0.2141 Error = 0.0000
The following averages for the complete trajectory have been calculated:
Total < M_x > = 2.50327 Debye
Total < M_y > = 37.9503 Debye
Total < M_z > = 70.9877 Debye
Total < M_x^2 > = 782.886 Debye^2
Total < M_y^2 > = 2080.37 Debye^2
Total < M_z^2 > = 6414.2 Debye^2
Total < |M|^2 > = 9277.45 Debye^2
Total |< M >|^2 = 6485.75 Debye^2
< |M|^2 > - |< M >|^2 = 2791.71 Debye^2
Finite system Kirkwood g factor G_k = 0.0977403
Infinite system Kirkwood g factor g_k = 0.0784452
Epsilon = 2.45241 (also the value of the last frame in the simulation, but not the average)
-------------------------------------
@ s0 legend "< |M|\S2\N >"
@ s1 legend "< |M| >\S2\N"
@ s2 legend "< |M|\S2\N > - < |M| >\S2\N"
@ s3 legend "< |M| >\S2\N / < |M|\S2\N >"
...
959880 9.278e+03 6.486e+03 2.791e+03 6.991e-01
959920 9.278e+03 6.486e+03 2.792e+03 6.991e-01
959960 9.278e+03 6.486e+03 2.792e+03 6.991e-01
960000 9.277e+03 6.486e+03 2.792e+03 6.991e-01
-------------------------------------
I also tried to use g_dielectric command, but never succeeded, and always got a message:
Fatal error:
nparm = 0 in file expfit.c, line 465
Is there any way that can obtain the average dielectric constants of the whole simulation? Or did I do something wrong?
Many thanks,
Size Zheng
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20120605/df5bc12a/attachment.html>
More information about the gromacs.org_gmx-users
mailing list