[gmx-users] Potential Energy is positive on minimizing the system

[Anurag Dobhal]

Thank you !




*Anurag Dobhal*
*Graduate Student (Bioprocess Technology)*
*Institute of Chemical Technology, Mumbai*
*Contact: +91 8898486877*


On Thu, Feb 23, 2017 at 7:09 PM, Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> On 2/23/17 8:29 AM, Anurag Dobhal wrote:
>
>> Thank you. Should I not use PME and PBC while performing simulations in
>> Vaccum ?
>>
>>
> No, you should not.  Use no PBC and infinite cutoffs (all cutoffs set to
> zero) to mimic vacuum conditions.  Otherwise you're simulating some type of
> diffusely occupied crystal environment.
>
>
> -Justin
>
> --
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> Justin A. Lemkul, Ph.D.
> Ruth L. Kirschstein NRSA Postdoctoral Fellow
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