From chp1aa@surrey.ac.uk Thu Jul 8 06:18:36 1993 From: Mr Andrew D Allen Message-Id: <9307080936.AA26797@central.surrey.ac.uk> Subject: Accounts on the Cray at Rutherford. To: chemistry@ccl.net Date: Thu, 8 Jul 93 10:36:29 BST Dear All UK Netters, I have been frantically trying to get hold of an email address for anyone in authority at the Rutherford-Appleton Labs, who could arrange a Cray account for me. I am doing a PhD and need access to a number cruncher such as the Cray. I am aware that paper work needs to be arranged, but if a Pump time account could be quickly arranged in the mean time I would be very grateful. Thanx in Advance Andy. From HOAREN@CSOVAX.PORTSMOUTH.AC.UK Thu Jul 8 13:25:00 1993 Message-Id: <199307081228.AA28658@oscsunb.ccl.net> Date: Thu, 8 Jul 93 13:25 GMT From: HOAREN@csovax.portsmouth.ac.uk To: CHEMISTRY Subject: Dihedral rotations in MDS Dear Netters, I have a query I hope someone can help explain. I have been running molecular dynamics simulations using CHARMm and have noticed that for some molecules, e.g. 1,2-dichloroethane, very little rotation occurs around the central C-C bond. The dihedral angle between the two chlorines is about 60 deg. This effect has also been noticed when I simulation the insecticide Fenvalerate ( which contains a 4-chlorobenzene group ). It is also noticed in a 3-iodobenzenyl compound I have simulated. Thanks in advance, Neil Hoare. Neil Hoare Research Student School of Biological Sciences University of Portsmouth U.K. From dodik@yfaat.ch.huji.ac.il Thu Jul 8 18:41:22 1993 Date: Thu, 8 Jul 1993 15:41:22 +0300 From: dodik@yfaat.ch.huji.ac.il (David Danovich) Message-Id: <9307081241.AA30606@yfaat.ch.huji.ac.il> To: CHEMISTRY@ccl.net Subject: Bug in the MOPAC93(GREENF) Dear Netters, >From: David Heisterberg >Subject: another MOPAC93 question > In GREENF, there's a variable M2 that's never defined. Does anyone >know if that's just a typo and should be MM? While Dr. Stewart was trying to insert my code into MOPAC program he created a bug. To remove this bug from the GREENF subroutine, write M instead of M2 in the following expression in the "ASUM" subroutine AS1=AS1+(2.D0*P(NUMB)-P(NUMB1))*(2.D0*P(NUMB2)-P(NUMB3))*P(NUMB4)/ *((EIG(J)+EIG(I)-EIG(M)-EIG(N))*(EIG(K)+EIG(I)-EIG(M)-EIG(N))) Two latest publication on this topic are: D.Danovich and Y. Apeloig, Ionization energies of triazines and Tetrazines. Application of Green's Function Method copuled with semiempirical molecular orbital calculations., J.Chem.Soc., Perkin trans. 2, 1991, 1865-1873 D.Danovich, Y.Apeloig and S.Shaik, A reliable and Inexpensive method for calculating ionization potentials and Electron Affinities of radicals and molecules, J.Chem.Soc., Perkin trans. 2, 1993, 321-330 Sincerely yours David +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Dr. David Danovich The Fritz Haber Research Center for Molecular Dynamics The Hebrew University of Jerusalem, Givat-Ram Campus, 91904 Jerusalem, Israel ------------------------------------------------------------------------------- Office phone: (972)-2-586934 Internet Addr: dodik@batata.fh.huji.ac.il dodik@yfaat.ch.huji.ac.il Home phone: (972)-2-789338 FAX number: (972)-2-513742, (972)-2-585345 +=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+ dodik@yfaat.ch.huji.ac.il Home phone: (972)-2-789338 FAX number: (972)-2-513742, (972)-2-585345 +=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+ From cha18@cc.keele.ac.uk Thu Jul 8 10:18:37 1993 From: "P.C. Yates" Message-Id: <20366.9307081327@seq1.cc.keele.ac.uk> Subject: Yet another request for parameters To: CHEMISTRY@ccl.net Date: Thu, 8 Jul 93 14:27:43 WET DST Can anyone point me towards a set of extended Huckel parameters for strontium? This element has eluded me so far. Thanks. Paul Yates Department of Chemistry University of Keele United Kingdom From jstewart@fujitsu.fai.com Thu Jul 8 01:50:50 1993 Date: Thu, 8 Jul 93 08:50:50 PDT From: jstewart@fai.com (Dr. James Stewart) Message-Id: <9307081550.AA29294@fujitsu.fai.com> To: chemistry@ccl.net Subject: MOPAC 93 corrections David J. Heisterberg writes: > In GREENF, there's a variable M2 that's never defined. Does anyone > know if that's just a typo and should be MM? > > > MDRCRS, used in DRC and PRTDRC, doesn't appear to be defined anywhere. > I assume this is a flag to indicate that a DRC calculation is to be > restarted. Does anyone know the appropriate circumstance under which > it should be set? These are genuine bugs in MOPAC 93. To fix them replace the lines in greenf.f and greenf.for 190 AS1=AS1+(2.D0*P(NUMB)-P(NUMB1))* 1(2.D0*P(NUMB2)-P(NUMB3))*P(NUMB4)/ 2((EIG(J)+EIG(I)-EIG(M)-EIG(N))*(EIG(K)+EIG(I)-EIG(M2)-EIG(N))) with 190 AS1=AS1+(2.D0*P(NUMB)-P(NUMB1))* 1(2.D0*P(NUMB2)-P(NUMB3))*P(NUMB4)/ 2((EIG(J)+EIG(I)-EIG(M)-EIG(N))*(EIG(K)+EIG(I)-EIG(M)-EIG(N))) Reason: Variable M2 should be M. This was a typing error on my part. I thank Dr David Danovich for the correction. To correct the MDRCRS error: In SIZES, after PARAMETER (ISYBYL=0) add PARAMETER (MDRCRS=0) and in make_mopac.csh after else echo " PARAMETER (ISYBYL=0)" >> SIZES endif add the lines echo "Do you want the DRC restart files to be unformatted instead of formatted (y)?" set response = $< if $response == n then echo " PARAMETER (MDRCRS=1)" >> SIZES else echo " PARAMETER (MDRCRS=0)" >> SIZES endif James J. P. Stewart Voice: (719) 488-9416 FAX: (719) 488-9758 Email: jstewart@fai.com