Hello Pro.Daniel Roe and all specialist:
Thank you for your reply, which let me understand a lot. But I still
don't understand the definition of lifetime,
①I think frames number of a hydrogen bond appearance is a fixed value,
so why it has a average (and std. dev.)
value? and a decimal results appears unexpectedly.②In addition, what is
the sense of maxocc, can we use the result
above to caculate hydrogen bond time auto-correlation functions?
Thank you a lot !
于 2014/7/7 22:10, Daniel Roe 写道:
> Hi,
>
> On Mon, Jul 7, 2014 at 4:01 AM, zhangmk <zhangmk69.gmail.com> wrote:
>
>> DONOR ACCEPTORH ACCEPTOR
>> atom# :res.atom atom# :res.atom atom# :res.atom %occupied distance
>> angle lifetime maxocc
>> | 66 :7.O | 2535 :808.H2 2533 :808.O | 1.44 2.864 ( 0.18) 23.75
>> (14.35) 10.4 ( 14.3) 39 | . -o |
>>
>> But I feel confused on some columns of value. What’s the meaning of the
>> value in parentheses in column distance and angle? And what do the three
>> values
>> stand for in the column of lifetime maxocc ?
>>
> The values in parentheses are the standard deviations of the preceding
> number. The 'lifetime' column is the average (and std. dev.) number of
> frames that hydrogen bond stayed "formed", and the 'maxocc' column is the
> maximum number of frames where that hydrogen bond was formed.
>
> Hope this helps,
>
> -Dan
>
>
>
>> Thank you for your early reply!
>>
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Received on Mon Jul 07 2014 - 21:30:02 PDT
