> On Apr 14, 2015, at 11:55 AM, Carlos Romero <carlos.rom.74he.gmail.com> wrote:
>
> Hi dear all.
>
> I have used frcmod.ionsjc_tip3p for chloride and frcmod.ionslrcm_cm_spce
> for calcium with TIP3PBOX water model and minimization runs ok.
Why would you use the divalent ion parameters optimized for spce when you are using tip3p as your water model? Especially when tip3p optimized parameters ARE available?
>
> Thanks a lot
>
> Regards
> El abr 13, 2015 12:29 PM, "Carlos Romero" <carlos.rom.74he.gmail.com>
> escribió:
>
>> Ok dear Jason.
>>
>> Thanks a lot again
>> El abr 13, 2015 12:26 PM, "Jason Swails" <jason.swails.gmail.com>
>> escribió:
>>
>>> On Mon, Apr 13, 2015 at 1:23 PM, Carlos Romero <carlos.rom.74he.gmail.com
>>>>
>>> wrote:
>>>
>>>> I am using TIP3PBOX.
>>>>
>>>> I will see the manual. Thanks
>>>>
>>>> In this moment minimization is running. Until now all looks ok.
>>>>
>>>
>>> If you are using TIP3P, then you need to switch to
>>> frcmod.ionslcrm_cm_tip3p (rather than the SPCE variant). Not doing so
>>> will
>>> not make your simulation fail, but you will be using suboptimal
>>> parameters.
>>>
>>> --
>>> Jason M. Swails
>>> BioMaPS,
>>> Rutgers University
>>> Postdoctoral Researcher
>>> _______________________________________________
>>> AMBER mailing list
>>> AMBER.ambermd.org
>>> http://lists.ambermd.org/mailman/listinfo/amber
>>>
>>
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Received on Tue Apr 14 2015 - 09:30:03 PDT
