From owner-chemistry@ccl.net Mon Jan 4 12:21:01 2021 From: "Qays NasserEddin qays.nasser-eddi_+_mail.huji.ac.il" To: CCL Subject: CCL: Minimization output Message-Id: <-54255-210104055803-18201-QAXVd4/UWq/uVeeTkqWzzw() server.ccl.net> X-Original-From: Qays NasserEddin Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset="utf-8" Date: Mon, 4 Jan 2021 12:57:47 +0200 MIME-Version: 1.0 Sent to CCL by: Qays NasserEddin [qays.nasser-eddi===mail.huji.ac.il]

Hello,

I have been comparing the orca optimi= zation output with Amber=E2=80=99s minimization output, and I was wondering= why don=E2=80=99t we have in the amber=E2=80=99s output the values of RMS = Step and Max Step but only have their Gradients.

With regards,

Qays