Hello to all, I am looking for bonded and nonbonded parameters for C H atoms in saturated hydrocarbons.
atom types are: Carbon atoms opls_135 opls_136 H opls_140 opls_135 12.01100 ; alkane CH3 opls_136 12.01100 ; alkane CH2 opls_140 1.00800 ; alkane H. Please help me out with the following: - I am wondering if I am selecting the correct values, for C-C and C-H bonds from ffoplsaabon.itp. C C 1 0.15100 292880.0 ; wlj oxalic acid, etc. HC C 1 0.10900 284512.0 ; wlj 7/96 - what does wlj mean? - what are the units? Angle CA CA CZ 1 120.000 585.760 ; wlj CA CA CR 1 120.000 527.184 ; CA CA CX 1 120.000 711.280 ; C CT Cl 1 109.800 577.392 ; wlj - I can not distinguish CA CZ .... What are they referring to? [ dihedraltypes ] C C CT HC 3 0.17782 0.53346 0.00000 -0.71128 0.00000 0.00000 ; dicarbonyls BMC 8,1881(2000) - Is this what I need for oplsaa 135 136 140? ffoplsaanb.itp. opls_135 CT 6 12.01100 -0.180 A 3.50000e-01 2.76144e-01 opls_136 CT 6 12.01100 -0.120 A 3.50000e-01 2.76144e-01 opls_140 HC 1 1.00800 0.060 A 2.50000e-01 1.25520e-01 - are these parameters for opls_135 12.01100 ; alkane CH3 opls_136 12.01100 ; alkane CH2 opls_140 1.00800 ; alkane H. ? Also in usr/local/gromacs/share/gromacs/top/ directory I can not find ffoplsaanb,itp and ffoplsaabon.itp for 4.5.4 whereas in previous versions these files were accessible. I am using itp files from version 4.0.7 and wanted to make sure the above parameters for oplsa_135 oplsa_136 and oplsa_140 have been remained unchanged in 4.5.4. Where can I find these files? Thanks, Regards,
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