Nour,
> but why depending on the water model. this Al is part of a MOF
please have a look into the comprehensive Amber manual, where the force
field parameters are explained. There is also a description of the ion
parameters and the water model, of course including references to the
related literature.
Maybe that helps.
Best,
Anselm
Bioinformatik | NHR.FAU
Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU)
Germany
>
> On Thu, Nov 10, 2022 at 6:20 PM David A Case <david.case.rutgers.edu> wrote:
>
>> On Wed, Nov 09, 2022, Nour Alkhatib via AMBER wrote:
>>>
>>> Where can I find the right LJ parameters of Aluminum Al3+
>>
>> These depend on what water model you use. Parameters are loaded into tleap
>> when you choose a leaprc.water.xxxx command. Look in the leaprc.water file
>> you choose to see exactly where the parameters are coming from.
>> (Look for frcmod.ions234xx_126_xxxx files.)
>>
>> ....good luck....dac
>>
>>
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Received on Thu Nov 10 2022 - 13:30:03 PST
