I am simulating a carbon nanotube in water, I have been able to get it working for the Gromacs force field by modifying ffgmxbon.itp in the following way (Chapter five gives you a good idea of what to do for this one, but not for 43a1):
##################################### [ bondtypes ] ; i j func b0 kb C C 1 0.14210 478900. ##################################### [ angletypes ] ; i j k func th0 cth C C C 1 120.000 397.480 ##################################### [ dihedraltypes ] ; i l func q0 cq C C 1 0.000 167.360 ##################################### I wish now to use the GROMOS96 43a1 force field, so I tried modifying ffG43a1bon.itp, although I have not had any success so I am hopping some one could point me in the right direction. First I would like to make sure that the ffG43a1bon.itp is the equivocal location to put this data for this force field and secondly how I need to format it so that it functions properly with this force field. Thank you very much for your help! ~Christopher Stiles College of Nanoscale Science and Engineering (CNSE) State University of New York, Albany, New York 12203, USA
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