[gmx-users] the dipole correlation function of SPC/E water

Tanping Li jia_11_osu at yahoo.com
Thu Apr 6 01:18:44 CEST 2006

Dear all,

I simulated a box of pure water usin NPT. I use gmx96
force field and standard mdp file for the gmx96 force
field. The time scale of dipole correlation function
is 2.8ps, which is different from David's result 3.8ps
in the JCP paper. Is this 3.8ps sensitive to the mdp
file or the force field? I just wonder if there is a
bug in my program. I tried a lot, but still can't get
3.8ps. Really appretiate your idea, I have struggled
for this for a long time.


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