Hello GROMACS users, oplsaa.ff/ffbonded.itp contains the following line:
CT CT CT CT 3 2.92880 -1.46440 0.20920 -1.67360 0.00000 0.00000 ; hydrocarbon all-atom These values are at odds with those used provided in two publications listed in "oplsaa.ff/forcefield.itp" W. L. Jorgensen, D. S. Maxwell, and J. Tirado-Rives, J. Am. Chem. Soc. 118, 11225-11236 (1996). R. C. Rizzo and W. L. Jorgensen, J. Am. Chem. Soc. 121, 4827-4836 (1999). The fourier coefficients for "CT CT CT CT" (in kcal/mol) published in the above references are: V1 = +1.740 V2 = -0.157 V3 = +0.279 Using the conversion factors in the manual and a kcal-to-kJ conversion factor of 4.184 C0 = F2 + 0.5*(F1 + F3) C1 = 0.5*(-F1+3*F3) C2 = -F2 + 4*F4 C3 = -2*F3 C4 = -4*F4 C5 = 0 This evaluates to: CT CT CT CT 3 3.566860 -1.889076 0.656888 -2.334672 0.000000 0.000000 Is there a conversion factor I am missing? Best, Eric -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
