Hello everyone, I want to use CGennFF force field in GROMACS. I downloaded the Cgenffbon.itp and Cgenffnb.itp files and I put them in charmm36.ff directory.
- I replaced the lines in the forcefield.itp to #include "Cgenffbon.itp" and #include "Cgenffnb.itp" - I modified the rtp file and I inserted the corresponding atom, bond, dihedral terms as in charmm rtf file for paracetamol in the rtp file in gromacs - I inserted the new atomtypes at the end of the atomtype.atp file ... I took the atom types from prm file of charmm - I introduced the new residue name to the residuetype file - with pdb2gmx ... I could generate the topol.top file without any error However, when I am using grompp, it give me the following error: Fatal error: Atomtype CG331 not found For more information and tips for troubleshooting, please check the GROMACS website at http://www.gromacs.org/Documentation/Errors I already have this atomtype inside the atomtype file ... and when I was pdb2gmx ... it did not complain ! Can you help me to figure out what is going on? Thanks G. -- 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
