Thanks, then I'll build a TI-special version for that user.
On 3/17/21 3:27 PM, taisung.gmail.com wrote:
> Hi Ake,
>
> Yes, it is safe to rebuild AMBER18 with MaxTIAtoms up to 500.
> However,
> 1. The performance could be severely hit.
> 2. With very large TI (especially softcore) regions, it is likely that the
> dU/dl values will fluctuate significantly and you might get very large
> errors in your TI results.
>
> Taisung
>
> -----Original Message-----
> From: Åke Sandgren <ake.sandgren.hpc2n.umu.se>
> Sent: Tuesday, March 16, 2021 7:18 AM
> To: amber-developers.ambermd.org
> Subject: [AMBER-Developers] Too many TI atoms error
>
> Hi!
>
> Is it safe to rebuild with a higher MaxTIAtoms setting?
>
> We have a user hitting that limit in a Amber18.17/Ambertools19.12 combo.
>
--
Ake Sandgren, HPC2N, Umea University, S-90187 Umea, Sweden
Internet: ake.hpc2n.umu.se Phone: +46 90 7866134 Fax: +46 90-580 14
Mobile: +46 70 7716134 WWW: http://www.hpc2n.umu.se
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Received on Wed Mar 17 2021 - 08:30:02 PDT
