From MASS@sauron.quimica.uniovi.es Wed Feb 21 06:48:34 1996 Received: from opalo.etsiig.uniovi.es for MASS@sauron.quimica.uniovi.es by www.ccl.net (8.7.1/950822.1) id GAA07449; Wed, 21 Feb 1996 06:12:01 -0500 (EST) From: Received: from SAURON (SAURON) by etsiig.uniovi.es (PMDF V5.0-3 #4541) id <01I1H39TNHA8CV86V9@etsiig.uniovi.es> for chemistry@www.ccl.net; Wed, 21 Feb 1996 12:04:06 +0100 (GMT) Received: from sauron.quimica.uniovi.es by sauron.quimica.uniovi.es (PMDF V5.0-3 #4543) id <01I1H2XAOPRKAIC6RI@sauron.quimica.uniovi.es> for chemistry@www.ccl.net; Wed, 21 Feb 1996 12:10:47 +0000 (WE) Date: Wed, 21 Feb 1996 12:10:47 +0000 (WE) Subject: MM PARAMETERS To: chemistry@www.ccl.net Message-id: <01I1H2XAOXB6AIC6RI@sauron.quimica.uniovi.es> X-VMS-To: AIN"chemistry@www.ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Hello all, I am trying to model the interactions of intercalated molecules in lamellar phosphates of Ti. I am looking for molecular mechanics parameters (van der Waals parameters at least) for this compounds. Does anybody know where I could obtain these parameters or a method to calculate them ? Thanks in advance, Miguel A. Salvado Miguel A. Salvado Dpto. Quimica Fisica y Analitica Universidad de Oviedo E-mail: mass@dwarf1.quimica.uniovi.es