Hello everybody, I am quite interested by the implementation of the CHARMM27 force field into Gromacs. I have read few messages on the Gromacs mailing list and have downloaded the CHARMM conversion on this web page:
http://www.gromacs.org/old/topologies/force_fields.php So, I have some questions about this translation. - The dihedral terms (proper angles) initially treated by a periodic function have been converted to Ryckeart-Bellemans potential. Why this choice? And how the conversion has been done? - In a same time, improper angles initially treated by harmonic terms have been converted to periodic terms. Why? I'm not sure to understand this choice. Additionally, I have seen that the Urey-Bradley constants were ewritten in the ffcharmmbon.itp file. I guess they are parsed but not really used by Gromacs or the implemtation of the potential has been achieved? Thanks for your answers! Nicolas -- [ Nicolas Sapay Ph.D. ] University of Calgary, Dept. of Biological Sciences 2500 University Dr. NW, Calgary AB, T2N 1N4, Canada Tel: (403) 220-6869 Fax: (403) 289-9311 _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
