Dear Sir Greetings!
I am following every gromacs applications based on your manuals. I now get stuck in grompp -energy minimization step during generation of .tpr file for my ligand and protein. the error which i found is the following, Ignoring obsolete mdp entry 'title' Ignoring obsolete mdp entry 'cpp' Back Off! I just backed up mdout.mdp to ./#mdout.mdp.5# WARNING 1 [file em.mdp, line unknown]: Unknown or double left-hand 'coulomtype' in parameter file checking input for internal consistency... processing topology... Opening library file /usr/share/gromacs/top/ ffG43a1.itp Opening library file /usr/share/gromacs/top/ffG43a1nb.itp Opening library file /usr/share/gromacs/top/ffG43a1bon.itp Opening library file /usr/share/gromacs/top/ff_dum.itp Generated 279 of the 1225 non-bonded parameter combinations ------------------------------------------------------- Program grompp, VERSION 4.0.7 Source code file: ../../../../src/kernel/toppush.c, line: 947 Fatal error: Atomtype CB not found ------------------------------------------------------- Sir, I couldn't understand what did it refers to? So I kindly request you spare your little time from your busy schedule to solve this problem. Thank you, Sir -- ** Ithayaraja M, Research Scholar, Department of Bionformatics, Bharathiar University, Coimbatore 641 046, Tamil Nadu India
-- 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
