[Towhee-users] Transition state simulation
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From: Marc S. <ma...@fq...> - 2009-04-23 23:31:48
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Hi all I want to solvate a transition state using towhee, that is minimize energy around TS, but distances don't fit with classical forcefield , there is some forcefield which is better suitable for this purpose ? The system is an anisol molecule reaction with OH, in water. Thanking in advance your guide Best Regards Marc -- ------------------------------------------------------------- Marc E. Segovia Becker, PhD,Ch.Eng Computational Chemistry and Biology Group, Detema Facultad de Quimica Universidad de la Republica CC 1157A 11800 Montevideo Uruguay www.ccbg.fq.edu.uy -------------------------------------------------------------- Models are not reality. Nao se afobe nao, que nada é pra ja. Chico If things seem under control, you're just not going fast enough.Andretti Soy jardinero de mis dilemas.Drexler |