From owner-nwchem-users@emsl.pnl.gov Sun Jul 8 19:38:15 2007 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 l692cETM003778 for ; Sun, 8 Jul 2007 19:38:15 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.13.8/8.13.8/Submit) id l692cDno003777 for nwchem-users-outgoing-0915; Sun, 8 Jul 2007 19:38:13 -0700 (PDT) X-Authentication-Warning: odyssey.emsl.pnl.gov: majordom set sender to owner-nwchem-users@emsl.pnl.gov using -f X-Ironport-SG: No_SBRS X-Ironport-SBRS: None X-IronPort-Anti-Spam-Filtered: true X-IronPort-Anti-Spam-Result: Ao8CACo8kUbBAgpk/2dsb2JhbAA X-IronPort-AV: E=Sophos;i="4.16,515,1175497200"; d="scan'208";a="38599969" From: Milan Hodoscek MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Message-ID: <18065.40846.240032.130572@ala.cmm.ki.si> Date: Mon, 9 Jul 2007 04:38:06 +0200 To: nwchem-users@emsl.pnl.gov Subject: [NWCHEM] Can I fix geometry of the molecule in space X-Mailer: VM 7.19-devo-282 under Emacs 21.4.2 Reply-To: milan@cmm.ki.si Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Hi, I am trying to run NWCHEM together with CHARMM. I made an interface program between the two but now I have a problem, because NWCHEM always rotates/translates the system into its own coordinates. I tried: geometry nocenter noautoz but it didn't help. Any ideas? Milan Hodoscek