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 - 07:30:03 PDT
