[gmx-users] Calculation of dielectric constant
mukherjee.saumyak50 at gmail.com
Thu May 11 07:50:14 CEST 2017
I am trying to calculate the dielectric constant of water within a certain
distance of protein.
For this I have generated an ordered trajectory using trjorder. Then I have
created an index group for an estimated number of water molecules (average
of the numbers in nshell.xvg generated from trjorder).
Thereafter, I have used the g_dipoles program along with the flag -eps to
get dielectric constant. But the results are incorrect, as I am expecting
the dielectric constant to be greater than 40 or so, but it is showing ~3.5.
What am I doing wrong? Any help would be highly appreciated.
Thanks and regards,
Junior Research Fellow
Prof. Biman Bagchi's Group
Solid State and Structural Chemistry Unit
Indian Institute of Science
Bangalore - 560012
Mob : 8017292426
Alternative e-mail : saumyakmukherjee at gmail.com
smukherjee at sscu.iisc.ernet.in
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