Re:

From: Giacomo Fiorin (giacomo.fiorin_at_gmail.com)
Date: Thu Apr 26 2018 - 09:12:42 CDT

Thanks for clarifying: these notes should be helpful in future searches.

Regarding the original request:
http://www.ks.uiuc.edu/Research/namd/mailing_list/namd-l.2017-2018/1560.html

Giacomo

On Thu, Apr 26, 2018 at 10:05 AM, Brian Radak <brian.radak_at_gmail.com> wrote:

> Arguably off-topic:
>
> Is it really well-known that the origin of heavy water effects in this
> context is purely classical? NAMD is not setup to do things like path
> integral MD, which would be needed for proper modeling nuclear quantum
> effects. I've seen recent work in this area (Thomas Markland comes to
> mind), but I recall it being done with a specialized MD engine.
>
> On Thu, Apr 26, 2018 at 9:56 AM, Jérôme Hénin <jerome.henin_at_ibpc.fr>
> wrote:
>
>> Giacomo: I have actually checked the results. The top hit I get is this:
>> https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2154366/
>> <https://urldefense.proofpoint.com/v2/url?u=https-3A__www.ncbi.nlm.nih.gov_pmc_articles_PMC2154366_&d=DwMFaQ&c=OCIEmEwdEq_aNlsP4fF3gFqSN-E3mlr2t9JcDdfOZag&r=jUfnSyKkfkyVRBIUzlG1GSGGZAZGcznwr8YliSSCjPc&m=E6ChXudiSEpJP9cog0LnWYe6L4efSrPw6i041LfCT60&s=1q-fj9UL2EjLQySBgH9s4fjcsmC_0K4DjDYE2rwUb9k&e=>
>>
>> where the authors develop a modified version of TIP3P they call TIP3P-HW--0000000000008016e4056ac0fde2--

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