[gmx-users] Re: Reaction field zero and ions

[Dr. Vitaly Chaban]

There are no problems to have ions while using Reaction-Field treatment.


Dr. Vitaly V. Chaban


On Mon, Nov 11, 2013 at 7:06 PM, Justin Lemkul <jalemkul at vt.edu> wrote:
>
>
> On 11/11/13 12:08 PM, Williams Ernesto Miranda Delgado wrote:
>>
>> Hello
>> If I did the MD simulation using PME and neutralized with ions, and I want
>> to rerun this time with reaction field zero, is there any problem if I
>> keep the ions? This is for LIE calculation. I am using AMBER99SB.
>
>
> Why do you think it necessary to delete them?
>
> -Justin
>
> --
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>
> Justin A. Lemkul, Ph.D.
> Postdoctoral Fellow
>
> Department of Pharmaceutical Sciences
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