From owner-nwchem-users@emsl.pnl.gov Wed Nov 15 11:41:43 2006 Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1]) by odyssey.emsl.pnl.gov (8.13.8/8.13.8) with ESMTP id kAFJfgiP023299 for ; Wed, 15 Nov 2006 11:41:43 -0800 (PST) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.13.8/8.13.8/Submit) id kAFJfgS9023298 for nwchem-users-outgoing-0915; Wed, 15 Nov 2006 11:41:42 -0800 (PST) X-Authentication-Warning: odyssey.emsl.pnl.gov: majordom set sender to owner-nwchem-users@emsl.pnl.gov using -f X-Ironport-SG: OK_Domains X-Ironport-SBRS: 2.8 X-IronPort-Anti-Spam-Filtered: true X-IronPort-Anti-Spam-Result: Aq4HAKP7WkVC+VLhgGdsb2JhbABOi3wBAQkOKA X-IronPort-AV: i="4.09,425,1157353200"; d="scan'208"; a="8215867:sNHT17817366" DomainKey-Signature: a=rsa-sha1; q=dns; c=nofws; s=beta; d=gmail.com; h=received:date:to:subject:from:content-type:mime-version:references:content-transfer-encoding:message-id:in-reply-to:user-agent; b=YINn4//62zXc1qehIrozlRA/mAuflk2kJQdB2CVmlCSjw9vggjsDSluhG1T3pjkS1n+Ive0n9vo/jDVIvfAgMCMWwQXRevjRyJzG/tpnd6eBdzJwkeBnaTq9+hsVpMNkN9ZRwI+PER2Nnqe21muhV8FPNbUczqTtnoyCiI4P+ZM= Date: Wed, 15 Nov 2006 14:41:34 -0500 To: "nwchem-users@emsl.pnl.gov" Subject: [NWCHEM] question about topology file and "error on integrated density" From: "JunJun Liu" Content-Type: text/plain; format=flowed; delsp=yes; charset=utf-8 MIME-Version: 1.0 References: <200611151359341922976@uky.edu> Message-ID: In-Reply-To: <200611151359341922976@uky.edu> User-Agent: Opera Mail/9.01 (Linux) Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from Quoted-Printable to 8bit by odyssey.emsl.pnl.gov id kAFJff6a023295 Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Dear sir, Now I am doing QM/MM calculation with NWChem. I am studying an enzymatic reaction pathways and I have found some intermediates and transition state. I have two questions: (1) If the QM and MM region selected are the same for those intermediates and transition states, whether should their topology file be the same as each other? Could you please me tell me the meaning of every data in topology file? (2) I am doing single point energy calculation for QM/MM system, but the results are as follows: whether does the result show that it can't be converged for this single point energy calculation? d= 0,ls=0.5,diis 73 -4733.8015833553 -2.33D-04 2.82D-03 2.69D-03 69958.5 Bq nuclear interaction energy is -243.751065703780 WARNING: error on integrated density = 0.15D-05 greater than required accuracy of 0.10D-05 d= 0,ls=0.5,diis 74 -4733.8017876139 -2.04D-04 3.55D-03 2.91D-03 70916.1 Bq nuclear interaction energy is -243.751065703780 WARNING: error on integrated density = 0.15D-05 greater than required accuracy of 0.10D-05 d= 0,ls=0.5,diis 75 -4733.8019684659 -1.81D-04 2.85D-03 3.39D-03 71870.3 Bq nuclear interaction energy is -243.751065703780 WARNING: error on integrated density = 0.15D-05 greater than required accuracy of 0.10D-05 d= 0,ls=0.5,diis 76 -4733.8021733442 -2.05D-04 1.16D-03 3.46D-03 72821.9 Bq nuclear interaction energy is -243.751065703780 WARNING: error on integrated density = 0.15D-05 greater than required accuracy of 0.10D-05 d= 0,ls=0.5,diis 77 -4733.8023856860 -2.12D-04 2.19D-03 3.25D-03 73778.0 Bq nuclear interaction energy is -243.751065703780 -- JunJun Liu College of Chemistry Central China Normal University WuHan 430079 P.R. China