Hello all, I want to simulate methylamine with amino acid misture in CHARMM FF, so i have created methylamine in mol2 format and created the .itp and .pdb files from the CGenFF (which creates itp in CHARMM FF for GROMACS). and i have included it in topology file also as:- #Include "methylamine.itp", have solvated the system, But if i give the command for energy minimization:- gmx grompp -f em.mdp -c abc.gro -p topol.top -o em.tpr i am getting the error as
NOTE 1 [file em.mdp]: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note that with the Verlet scheme, nstlist has no effect on the accuracy of your simulation. Setting the LD random seed to -1252943664 Generated 85052 of the 85078 non-bonded parameter combinations Generating 1-4 interactions: fudge = 1 Generated 55198 of the 85078 1-4 parameter combinations ERROR 1 [file Dimethylamine.itp, line 9]: Atomtype 7 not found How can i solve these error..?? -- With Best Regards, DILIP.H.N Ph.D Student <https://mailtrack.io/> Sent with Mailtrack <https://mailtrack.io/install?source=signature&lang=en&referral=cy16f01.di...@nitk.edu.in&idSignature=22> -- 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.
