From owner-nwchem-users@emsl.pnl.gov Thu Aug 25 23:33:05 2005 Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1]) by odyssey.emsl.pnl.gov (8.12.10/8.12.10) with ESMTP id j7Q6X5ah029642 for ; Thu, 25 Aug 2005 23:33:05 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.12.10/8.12.10/Submit) id j7Q6X5fl029641 for nwchem-users-outgoing; Thu, 25 Aug 2005 23:33:05 -0700 (PDT) Date: Thu, 25 Aug 2005 23:33:03 -0700 (PDT) From: Semen Esilevsky Subject: Is CHARMM forfield functional? To: nwchem-users@emsl.pnl.gov Message-id: <20050826063303.81253.qmail@web40509.mail.yahoo.com> MIME-version: 1.0 Content-type: text/plain; charset=iso-8859-1 Content-transfer-encoding: 8bit DomainKey-Signature: a=rsa-sha1; q=dns; c=nofws; s=s1024; d=yahoo.com; h=Message-ID:Received:Date:From:Subject:To:MIME-Version:Content-Type:Content-Transfer-Encoding; b=hWhivzTCzq+7hj5l0Yu38F4nDafm0gvYl1WPEU+C6w+KX0rxYhYyJuKcQcx4n2EdfWwGAz/K1YZhQ4/UaP0oZcuGhVDebUZWQ1onnC9HLof09tj4OWUUyvtH7Ugvb69YtFsR+8BoscWHGK/lj+U/A4jcn5hc2IIPIjnS+cO3dk0= ; Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Dear nwchem users, I have several non-standard molecules parameterized in CHARMM. I want to transfer them to nwchem to do some qm/mm. However, it seems that CHARMM forcefield in nwchem doesn't work. I tried to make a minimal system with, say, single ALA residue, but prepare fails to generate a topology and reports unknown atoms. At the same time amber forcefield works well. How to work with the CHARMM ff (if it is possible of course...)? ____________________________________________________ Start your day with Yahoo! - make it your home page http://www.yahoo.com/r/hs