Dear all,
I tried to calculate oxygen-hydrogen (O-H) rdf of SPC water from the trajectory
file, which I generated according to the instructions given in the (web)
tutorial on water. For O-H rdf i have generated the index file for oxygens and
hydrogens. Then I calculated rdf with
g_rdf -n
command. When it prompted for groups, I have chosen 1 and 2 for oxygen and
hydrogen respectively. I have got an O-H rdf, but with an unusually large peak
at around 0.1 nm. Also the height of this peak gets changed by changing the bin
size. I feel it is normalization error. At 0.1 nm there should not be any peak
due to excluded volume effect.
If anybody clears me why this unrealistic peak is appearing? How to get rid of
this?
Dr. Niharendu Choudhury
Theoretical Chemistry Section
Chemistry Group
Bhabha Atomic Res. ctr.
Mumbai 400 085, India
Ph # 91-22-2559-2675
Home:
A-12, RANJANI,
Anushaktinagar
Mumbai- 400 094
India
Tel # 91-22-2552-7832
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