Hi gromacs user I am simulating protein ionic liquid(IL) system, in my IL forcefield the function type of dihedral parameter is 5. When I am running gmx mdrun it appears the following error.
Program: gmx mdrun, version 2018.1 Source file: src/gromacs/topology/topsort.cpp (line 139) Fatal error: Function type Fourier 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 ------------------------------------------------------- application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0 [unset]: write_line error; fd=-1 buf=:cmd=abort exitcode=1 : system msg for write_line failure : Bad file descriptor After getting this error I have used function type 3 that also showed Ryckaert-Bellemans dihedral error Any suggestion will be appreciated to resolve this problem. ****************************************************** *Krishna Prasad GhantaResearch Scholar* *Molecular Modeling Laboratory* *Indian Institute Of Technology Kharagpur* *Kharagpur-721302Contact no - 8327297650* *************************************** -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
