On 7/9/15 9:02 PM, Nilesh Dhumal wrote:
Hello, I am calculating g_hbond for water system. I have a question about specifying two group for calculating hydrogen bond. Do I specify atoms in triplet(O-H---O)? Can I specify O-H as one group (Donor-Hydrogen) and O in other group (Acceptor)?
If the system is pure water, you do not need any special index groups.
Default -r cutoff is 0.35nm. Is the distance between hydrogen---acceptor or distance between donor---acceptor?
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