Hello to all,<br><br>I am looking for bonded and nonbonded parameters for C H atoms in saturated hydrocarbons. <br><br>atom types are:<br>Carbon atoms opls_135 opls_136 <br>H opls_140 <br><br> opls_135 12.01100 ; alkane CH3 <br>
opls_136 12.01100 ; alkane CH2 <br> opls_140 1.00800 ; alkane H.<br><br>Please help me out with the following:<br><br>- I am wondering if I am selecting the correct values, for C-C and C-H bonds from ffoplsaabon.itp.<br>
<br>C C 1 0.15100 292880.0 ; wlj oxalic acid, etc.<br>HC C 1 0.10900 284512.0 ; wlj 7/96<br><br>- what does wlj mean?<br><br>- what are the units?<br><br><br>Angle<br><br> CA CA CZ 1 120.000 585.760 ; wlj<br>
CA CA CR 1 120.000 527.184 ; <br> CA CA CX 1 120.000 711.280 ; <br> C CT Cl 1 109.800 577.392 ; wlj<br><br>- I can not distinguish CA CZ .... What are they referring to?<br>
<br>[ dihedraltypes ]<br>
<br> C C CT HC 3 0.17782 0.53346 0.00000 -0.71128 0.00000 0.00000 ; dicarbonyls BMC 8,1881(2000)<br><br>- Is this what I need for oplsaa 135 136 140?<br><br>ffoplsaanb.itp.<br><br> opls_135 CT 6 12.01100 -0.180 A 3.50000e-01 2.76144e-01<br>
opls_136 CT 6 12.01100 -0.120 A 3.50000e-01 2.76144e-01<br><br> opls_140 HC 1 1.00800 0.060 A 2.50000e-01 1.25520e-01<br><br>
- are these parameters for<br><br> opls_135 12.01100 ; alkane CH3 <br>
opls_136 12.01100 ; alkane CH2 <br> opls_140 1.00800 ; alkane H.<br><br>?<br><br>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?<br>
<br>Thanks,<br>Regards,<br>