I'm so glad to tell that the question seemed to be solved after I refine the
charge of Zn atom and the atoms around it.
+2 may be too much for the Zn atom, and reduce the positive charge according
to the results of resp calculation.
Also I think the simulation could be further refined after cha
It's so kind of you to answer my question in such a short time. I'll try other
forcefields. Thank you very much!
在 2015-05-11 19:46:27，Justin Lemkul 写道：
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>On 5/10/15 8:48 PM, 范聪 wrote:
>> Hello everyone!
>>
>> I offered a picture called "ask.png" to illistrate my question.
>>
>> According to
On 5/10/15 8:48 PM, 范聪 wrote:
Hello everyone!
I offered a picture called "ask.png" to illistrate my question.
According to the referense papers, the H atom of the -OH group of TYR306
should form H_bond with the carbonyl O atom of the ligand.
Depending on the methods used in those papers,
Hello everyone!
I offered a picture called "ask.png" to illistrate my question.
According to the referense papers, the H atom of the -OH group of TYR306
should form H_bond with the carbonyl O atom of the ligand.
But in my simulations, the H atom turned after a very short time, towards the
sid
