Yes, this looks like the force field application of the Hunter point-charge model (J. Am. Chem. Soc.; 1990; 112(14); 5525-5534). This force field could theoretically be used to model pi-stacking in proteins, as a more computationally economical procedure compared to QMMM. Unfortunately, I dont think it has been ported to Gromacs yet ...
Diane -----Original Message----- From: [EMAIL PROTECTED] on behalf of andrea spitaleri Sent: Thu 7/27/2006 6:26 AM To: Discussion list for GROMACS users Subject: Re: [gmx-users] does gromos force field can explain pi-pi interaction > None of the MM force field can reproduce pi-pi interactions > for the simple reason that the force field does not > describe electrons explicitly !! That is the case for > most of the interactions involving electrons !! What about XED forcefield?? An Evaluation of Force-Field Treatments of Aromatic Interactions Chemistry - A European Journal Volume 8, Issue 13 , Pages 2860 - 2867 Gianni Chessari, Dr. 1, Christopher A. Hunter, Prof. 1 *, Caroline M. R. Low, Dr. 2, Martin J. Packer, Dr. 1, Jeremy G. Vinter, Dr. 2, Cristiano Zonta Regards andrea -- ------------------------------- Andrea Spitaleri Dulbecco Telethon Institute c/o DIBIT Scientific Institute Biomolecular NMR, 1B4 Via Olgettina 58 20132 Milano (Italy) http://biomolecularnmr.ihsr.dom/ ------------------------------- ******************************************************************** Sostieni la ricerca del San Raffaele con il 5permille! E' SEMPLICE E NON COSTA NULLA. Basta indicare nell'apposito riquadro della dichiarazione dei redditi ("Ricerca sanitaria") il codice fiscale della Fondazione Centro S. Raffaele del Monte Tabor: 03 06 42 80 153 e ricordarsi di firmare. Se vuoi saperne di piu' scrivi a [EMAIL PROTECTED] o vai sul sito www.5xmille.org _______________________________________________ gmx-users mailing list [email protected] http://www.gromacs.org/mailman/listinfo/gmx-users Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
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