Nancy, the 28th of May, 2004 MOLLYN MOLLYN `N A brief HELP for installing the MOLLYN N programs on your computer MOLLYN N MOLLYN' Easy installation under UNIX and Linux; Emulations under MS-Windows systems may cause some (minor) problems. !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! ! ! Commercial adverticements: ! ! ! ! Alternatives to this package of programs: ! ! ! ! XD - A Computer Program Package for ! ! Multipole Refinement and Analysis of ! ! Electron Densities from Diffraction Data ! ! http://xd.chem.buffalo.edu/ ! ! ! ! MoPro - It is based on MollyN, but will be ! ! able to handle very big molecules and has ! ! several extensions. ! ! Contact: Christian.Jelsch@lcm3b.uhp-nancy.fr ! ! ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! For obtaining programs communicating with MollyN: ELECTROS (electrostatic potentials) contact: Nouredine Ghermani: noureddine.ghermani@cep.u-psud.fr Topology of the Electron Density: NEWPROP contact: Mohamed.Souhassou@lcm3b.uhp-nancy.fr InteGriTy: www.lcm3b.uhp-nancy.fr -> Logiciels/Software ======================= INSTALLING the programs (on a UNIX/Linux system) ======================= 1) Go to a directory below which you want to create the MollyN-directory tree. 2) Get the MOLLYN.tar file. 3) tar -xf MOLLYN.tar 4) cd MollyN 5) You should do the installation working with the ksh or bash command interpreter (after installation you are not obliged to work under these shells) 7) Before the next step, pray to that it will work 8) make 9) Go to MollyN/data_base: gunzip asf_Kissel.dat.gz 10) If it did not work, contact Niels K. HANSEN There may be one specific problem with the compilation of the function: TEMPS.c in the directory MOLLYDIR/Nelly. If this is the case you should change the line temps_(tm,l) to temps(tm,l) this depends on the version of your UNIX / Linux. In the directory MOLLYDIR/bin modify in the script 'postplt', PSVIEWER according to your installation. The options used corresponds to "ghostview". In the script 'pruse', the printer is defined by the variable LASER, the actual value 'laser2 ...' will be unknown to your system; LASER=lp might work very well. The make creates some object modules, object libraries and the executables. The installation (make) will probably take about 1 to 5 minutes depending on your computer. In order to work with the bash-shell scripts furnished with the programs (they are already in $MOLLYDIR/bin) you must define the environment varible MOLLYDIR, i.e. the absolute path leading to ./MollyN If you do not have bash on your computer, in the first line of all the scripts, you may replace 'bash' with 'ksh', provided that the Korn-shell is installed on your computer. The graphics interface included is rather primitive, but should work since it only consists in writing files in PostScript format. You will have to figure out, how to visualize these on your screen or printout. On our DEC-alpha, we use 'ghostview' (a public domain program requiring the X11 software). Graphics of XD may be used directly (unix script 'xdplot') This is a rather primitive description of a relatively primitive installation. Do not hessitate to contact me for more details when you meet the problems. Niels K. HANSEN LCM3B Universite de Nancy I Faculte des Sciences BP 239 F-54506 VANDOEUVRE-les-Nancy CEDEX FRANCE Tel : (33) 3 83 68 48 71 FAX : (33) 3 83 40 64 92 e-mail : Niels.Hansen@lcm3b.uhp-nancy.fr