Abhinav Srivastava (P14CHM002)
srivastava.2 at iitj.ac.in
Wed Sep 13 06:13:17 CEST 2017
Dear Gromacs Users,
I am trying to calculate hydrogen bond correlation function Cdd(t) for bulk
water (TIP4P/2005 water) using reversible geminate recombination as
Markovitch et al., J. Chem. Phys.,129,084505(2008).
Following is the command which I have used :
g_hbond -f NVT.xtc -s NVT.tpr -n bulk-water.ndx -b 0 -e 100 -P 1 -temp 308
-geminate dd -ac Cdd-bulk-water.xvg
I have simulated two systems viz. smaller system consisting of 851 water
molecules and a bigger system consisting of 1944 water molecules. I am not
able to get t^-3/2 scaling in hydrogen bond correlation function for Cdd
case in both these systems. It would be nice if you can please help me.
Thanks in advance.
Indian Institute of Technology, Jodhpur
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