ndhumal at andrew.cmu.edu
Fri Jul 10 03:13:23 CEST 2015
> On 7/9/15 9:02 PM, Nilesh Dhumal wrote:
>> 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
> If the system is pure water, you do not need any special index groups.
I have DMSO in the system. I just mentioned water to make it simple.
I am interested in O--H---O(DMSO) interactions?
How should I specify this?
With one triplet O--H---O(DMSO) or two groups one O--H and second O(DMSO)
>> Default -r cutoff is 0.35nm. Is the distance between
>> or distance between donor---acceptor?
> Read the first sentence of the help description.
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