From helden _-at-_)gaucho.ucsb.edu Thu Nov 3 21:23:32 1994 Received: from hub.ucsb.edu for helden -A_T- gaucho.ucsb.edu by www.ccl.net (8.6.9/930601.1506) id UAA13169; Thu, 3 Nov 1994 20:52:58 -0500 Received: from gaucho.ucsb.edu by hub.ucsb.edu; id AA24448 sendmail 4.1/UCSB-2.1-sun Thu, 3 Nov 94 17:52:41 PST for chemistry \\at// ccl.net Received: by gaucho.ucsb.edu (AIX 3.2/UCB 5.64/4.03) id AA23033; Thu, 3 Nov 1994 17:51:23 -0800 From: helden $#at#$ gaucho.ucsb.edu (Gert von Helden) Message-Id: <9411040151.AA23033(+ at +)gaucho.ucsb.edu> Subject: ff parameters for alkali ions To: chemistry-!at!-ccl.net Date: Thu, 3 Nov 1994 17:51:22 +22305458 (PST) X-Mailer: ELM [version 2.4 PL21] Content-Type: text Content-Length: 774 Hi, I am looking for force field parameters for alkali ions. I am using Sybyl and a couple (Li+, Na+..) are build in. However I would be interested in Cs+, which is not in there. What I need to put it in is: a)vdw radius b)electronegativity and c) "temperature factor" (have no idea what that is). Does anybody have either references or parameters for alkali ions? How do they get determined anyway? thanks, Gert ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Gert von Helden, Dept. of Chemistry, UCSB, Santa Barbara, CA 93106 + + Tel : 805-893-2673, Fax : 805-893-8703 + + E-mail: helden#* at *#gaucho.ucsb.edu + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++