Dear Amber users
I want to calculate continuous hydrogen bond time correlation function for
water molecules in a system. Which is defined as SHB(t) = < h(0) H(t) > /
<h>. In paper author define two types of hydrogen bond population. The
variable h(t) is equal to unity when a pair of molecules is hydrogen bonded
at time t and is zero otherwise and the other variable H(t) is defined as
H(t) = 1 when two molecules remain continuously hydrogen bonded from time t =
0 to t or is zero otherwise.
In cpptraj there is tool to calculate H-bond lifetime and time correlation
both but I am unable define these variable.
Could any one help me to how to define these variable in cpptraj.
Thank you in advance for help.
Regards
Rahman
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Received on Sat Jun 20 2015 - 03:30:02 PDT
