[gmx-users] g_lie and ligand only simulation

[Kavyashree M]

Thank you..





On Wed, Nov 6, 2013 at 7:39 PM, Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> On 11/6/13 5:47 AM, Kavyashree M wrote:
>
>> Dear users,
>>
>> Sorry for repeating the same question. I just wanted to know
>> whether is it ok if I have rlist > rcoulomb in ligand-water and
>> prot-lig-water rerun md (with RF-0) while having rlist = rcoulomb
>> in the original simulation using PME?
>>
>>
> The energies are inherently going to be different because you are
> evaluating nonbonded energies with different methods.  Typically, I think
> people just use long cutoffs for the recalculation.
>
>
> -Justin
>
> --
> ==================================================
>
> Justin A. Lemkul, Ph.D.
> Postdoctoral Fellow
>
> Department of Pharmaceutical Sciences
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> jalemkul at outerbanks.umaryland.edu | (410) 706-7441
>
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