Hi, I wanna perform free energy calculation by changing parameters of amino acid residue. Since my case is rathe complicated first I tried to perform a very simplified task - to change only charges of atoms. So I peeked out one residue, keeped all its atom types and masses and changed charges of N and H atoms by +delta and -delta. After it grompp successfully genereted topology without any error or warning but when I run mdrun it terminates with following error
Program mdrun_mpi, VERSION 4.5.1 Source code file: topsort.c, line: 112 Fatal error: Function type Improper Dih. not implemented in ip_pert For more information and tips for troubleshooting, please check the GROMACS website at http://www.gromacs.org/Documentation/Errors This error repeats even if I pick out another atoms not involved in improper dih. It seems like mdrun trying to perturb Improper Dih. which I don't wanna pertube at all. Could be there any simple solution or it's source code related? I used following free energy options free_energy = yes init_lambda = 0.5 delta_lambda = 0 I'd be very helpful for any advice, Pavel. -- 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
