Hi all, from a my previous post (http://www.gromacs.org/component/option,com_wrapper/Itemid,165/), I switched the Mn2+ cation in Ca2+ and I have run some standard MD. Now, "unfortunately", it seems that the cation type has a biological relevance in the activity of my protein. So I went back to the Mn and I have done some lit and just found an interesting paper about abinitio calculation on my protein interacting with Mn2+ (j. phys. chem. B. 2007, 111, 9099-9103). The force field used in my calculation is OPLS and I am wondering if anyone have developed LJ parameters for Mn2+ for this FF. Previous post are: http://www.gromacs.org/component/option,com_wrapper/Itemid,165/ and http://www.gromacs.org/component/option,com_wrapper/Itemid,165/
Thanks in advance Regards andrea -- ------------------------------- Andrea Spitaleri PhD Dulbecco Telethon Institute c/o DIBIT Scientific Institute Biomolecular NMR, 1B4 Via Olgettina 58 20132 Milano (Italy) http://biomolecularnmr.ihsr.dom/ Tel: 0039-0226433497/4922 Fax: 0039-0226434153 ------------------------------- _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! 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
