Dear GMX users, I am trying to carry out MD simulations with tyrosinase protein. Tyrosinase is a tyoe-3 copper protein. In its oxygen binding active site, the protein has two copper atoms that bind to two oxygen atoms in a peroxo configuration. Each copper is co-ordinated by three histidine residues.
While I am trying to generate a topology file for the protein I always get an error message showing CU is not recognized by any force field. This pretty clear that Copper is not parameterized by any of the force fields. Could any one hep me in this regard by including Copper parameters into the force field and also defining the bonds between Copper - Oxygen and Copper Histidine. If any one has carried out MDS in similar lines please help me in this regard. Thanking you. -- View this message in context: http://gromacs.5086.x6.nabble.com/MD-simulations-of-Tyrosinase-using-GROMACS-tp5011165.html Sent from the GROMACS Users Forum mailing list archive at Nabble.com. -- 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
