Hi I am doing md with protein-LYS-PLP (pyridoxal phosphate) which attach covalently. I could generate the DRG.itp, DRGPH.pdb files using PRODRG server. then merge DRG.itp in to the topol.top and DRGPH.pdb into the protein pdb file. When I use the grompp step before the energy minimization I encounter a problem: ------------------------------------------------------- Program grompp_mpi, VERSION 3.3.3 Source code file: toputil.c, line: 61
Fatal error: Atomtype '15.9994' not found! ------------------------------------------------------- What should I do to eliminate the error? Thank you in advance -- Tehran University of Medical Sciences www.tums.ac.ir -- This message has been scanned for viruses and dangerous content by MailScanner, and is believed to be clean. _______________________________________________ gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! 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
