Steffen Neumann schrieb: > Hi, > > I am trying to create input files for MOPAC7, > and there are differences between those *.dat > generated by SYBYL8.0 and babel 2.2.0-2ubuntu3. > > With the babel output mopac7-bin 1.13-2 (ubuntu 9.04) > does not calculate the optimized geometry. > > wget -O CID_20097272.sdf > "http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?cid=20097272&disopt=SaveSDF"; > babel CID_20097272.sdf -o mopin CID_20097272.dat -xk "PREC AM1 T=3600 > GEO-OK,GNORM=0.1,MMOK,SCFCRT=1D-9" > run_mopac7 CID_20097272 > > Although both files have 10 columns, > their formatting looks very different, see below. > > Maybe the openbabel documentation should > list the versions a file format has been > tested against, in case there are version specific > dialects. E.g., are the following equivalent ? > > moo -- MOPAC Output format [Read-only] > mopout -- MOPAC Output format [Read-only] > > mop -- MOPAC Cartesian format > mopcrt -- MOPAC Cartesian format > mpc -- MOPAC Cartesian format > > mopin -- MOPAC Internal >
"MOPAC Internal" and "MOPAC Cartesian" are obviously not the same. First is internal coordinates last "normal" cartesians... so try -o mopcrt -- Mathias Weigt Institute of Pharmaceutical Chemistry University of Bonn An der Immenburg 4 53121 Bonn Germany Phone: +49/228/73-5240 ------------------------------------------------------------------------------ Come build with us! The BlackBerry(R) Developer Conference in SF, CA is the only developer event you need to attend this year. Jumpstart your developing skills, take BlackBerry mobile applications to market and stay ahead of the curve. Join us from November 9 - 12, 2009. Register now! http://p.sf.net/sfu/devconference _______________________________________________ OpenBabel-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
