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.
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 - 09:00:09 PDT
