From h8714031@hkuxa.hku.hk Sun Jun 13 09:12:40 1993 From: h8714031@hkuxa.hku.hk (Mok Kam Wah) Message-Id: <9306131235.AA17672@hkuxb.hku.hk> Subject: GAMESS on SIMD machine? To: chemistry@ccl.net (Computational Chemistry) Date: Sun, 13 Jun 93 20:35:50 WST Dear Netters, I just accessible to a DEC mpp machine, which is a SIMD machine. Have anybody port GAMESS to DECmpp? Can I make any advantage on a SIMD machine? I know that there are some implementations of BLAS in SIMD machine and I aussumed that I can take the advantage of the mpp machine as GAMESS is based on BLAS. Am I correct? K.W.Mok -- K.W.Mok E-Mail: h8714031@hkuxa.hku.hk Dept. of Chem., University of Hong Kong. From mercie@cumc.cornell.edu Sun Jun 13 04:38:16 1993 Date: Sun, 13 Jun 1993 08:38:16 -0400 (EDT) From: Gustavo Mercier Subject: Goddard's Modified Mulliken - Pauling electronegativities To: chemistry@ccl.net Message-Id: Hi, Netters! Does any body know the reference for the Mulliken - Pauling electonegativities as Modified by Rappe and Goddard for the construction of charges using the Charge Equilibration Method? The Charge Equilibration Method generates charges for MM/MD simulations that depend on the atomic geometry without having to perform QM computations. Ref: Rappe and Goddard (1991) J. Phys. Chem. 95, 3358-3363. In this paper they refer to a modified set of electronegativities necessary for the computations (see ref. 9, Rappe and Goddard Generalized Mulliken -Pauling Electronegativities. I. Main Group Elements (Groups 1, 13-17). J. Phys. Chem., submitted for publication.). A subsequent paper describing their UFF potential (UFF=Universal force field; ref: Rappe et. al. (1992) JACS 114, 10024-10035), also makes reference to the GMP electronegativities, but again states "submitted for publication". I cannot find the reference in SCI. Was it ever published? Gus Mercier,jr e-mail: mercie@cumc.cornell.edu