Hi Manuel,
Yes. As Kennie suggested, it may be better to treat Ca2+ ion with nonbonded model since its weaker bond (compare to Mn2+ ion) with bonding atoms.
I can also help you to check the modeling process of the metal center with Ca2+. Can you send me the input MCPB script for the step
you got the pdb, sdf and mol2 file?
All the best,
Pengfei
On Oct 13, 2014, at 10:39 AM, Ken Merz <kmerz1.gmail.com> wrote:
> Hi,
> They can be quite comparable, but you should do the needed tests. Is it a bimetallic center with the Ca in a ~six-ccordinate environment? That will likely work best with a mixed model. Good luck. Kennie
>
> On Oct 13, 2014, at 10:22 AM, <mmaestre.gate.sinica.edu.tw> <mmaestre.gate.sinica.edu.tw> wrote:
>
>> Hi Kennie!
>>
>> Thanks for the advice.
>> How comparable are the results between a bonded and a non-bonded model?
>>
>> Manuel
>>
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Received on Mon Oct 13 2014 - 08:00:07 PDT
