Dear Prof. David A. Case,
Thanks for your reply. Is there an example or tutorial for using of GB-HCP
model ? Does amber20 support it ?
Best,
Jinfeng
David A Case <david.case.rutgers.edu> 於 2021年6月23日 週三 下午8:49寫道：
> On Wed, Jun 23, 2021, jinfeng liu wrote:
> >
> >I am simulating a huge protein system by using the GB model. I know that
> >the GB simulation requires cut > 999.
>
> This is true for pmemd.cuda, and there is no alternative (that I know of.)
> For CPU executables, you can use smaller values.
>
> You might also want to consider the GB-HCP model, which is designed for
> very
> large systems. See section 42.5 in the Amber 2021 Reference Manual.
> There's a learning curve to get this going, but it might do what you want,
> depending on what you mean by the word "huge", above.
>
> ....dac
>
>
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Received on Thu Jun 24 2021 - 02:30:03 PDT
