Hello, I am getting "No default Ryckaert-Bell. types" error for grompp.
I have define all this parameter in .itp file Here is .itp file ; For parameters see J. Phys. Chem. A. 2002, 106, 1074-1080 ; Derived from parsing of runfiles/alat.top.orig ;[ defaults ] ; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ ;1 3 yes 0.5 0.5 ; comb-rule 3 is square-root sigma, the OPLSAA version [ atomtypes ] ; full atom descriptions are available in ffoplsaa.atp ; name bond_type mass charge ptype sigma epsilon opls_124 S 16 32.06000 0.312 A 3.56000e-01 1.65268e+00 opls_125 O 8 15.99940 -0.556 A 2.93000e-01 1.17152e+00 opls_126 CT 6 15.03500 -0.148 A 3.81000e-01 6.69440e-01 opls_140 HC 1 1.00800 0.090 A 2.50000e-01 1.25520e-01 [ bondtypes ] ; i j func b0 kb S O 1 0.1530 225936.0 S CT 1 0.1800 100416.0 CT HC 1 0.1110 134724.8 [ angletypes ] ; i j k func th0 cth CT S CT 1 95.0 142.256 CT S O 1 106.75 330.536 S CT HC 1 111.3 192.8824 HC CT HC 1 108.4 148.532 [ dihedraltypes ] ; i j k l func coefficients ; OPLS Fourier dihedraltypes translated to Gromacs Ryckaert-Bellemans form ; according to the formula in the Gromacs manual. CT S CT HC 3 1.35352 4.06057 0.00000 -5.41410 0.00000 0.00000 ; sulfide all-atom O S CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; small ring Why I am getting this error. I am using Gromacs VERSION 4.0.7. Thanks Nilesh -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists