Hi users: I have a little question. I found some L-J parameters for heme iron for the GROMOS87 FF and I want to use it in the GROMOS ff43a1 . The units as appear in the paper [biophys. J. 1995 (69) p810] A(kJ nm^ -12 mol ^-1) 4.30115e-5 and B (kJ nm^ -6 mol ^ -1) 8.886909e-3. I need to make any changes to the values there is any convertion factor??
Also I found other L-J parameters [J. Phys. Chem. B 2002 (106) p12031] the unit for this other are A[(kcal/mol)/A^12] 10389.5 and B[(kcal/mol)/A^6] 288.3 also appear the fallowing equation Vnb(rij) =Aijrij^ -12 - Bijrij ^ -6 with Aij(Bij) the geometric means of Ai and Aj(Bi and Bj). How I can inplemet this values to use it in the GROMOS ff43a1???? Thank you for your help! Best regards Anthony _______________________________________________ gmx-users mailing list gmx-users@gromacs.org 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
