Hi, I am new in using tools such as babel and mopac. I am first running a small test on formaldehyde. I have designed the mol file using T.E.S.T. from US EPA, then used babel to get from .mol to .mop in cartesian units. Now when I run mopac, some atoms are too close one from the other. I cannot see how to modify the distances within babel (obvkously the distances between atoms are smaller than in the mopac example), or is it a pb with T.E.S.T. Thanks for your help MN P
-- Dr Marie-Noëlle PONS DR CNRS Laboratoire Reactions et Génie des Procédés (LRGP) - CNRS Université de Lorraine ENSIC, 1, rue Grandville BP 20451 F-54001 Nancy cedex, France tel: (33) 03 83 17 52 77 fax: (33) 03 83 32 29 75 e-mail: [email protected] ------------------------------------------------------------------------------ Live Security Virtual Conference Exclusive live event will cover all the ways today's security and threat landscape has changed and how IT managers can respond. Discussions will include endpoint security, mobile security and the latest in malware threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/ _______________________________________________ OpenBabel-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
