Hi all, I have a system with a molecule called ACX plus water (molecules called SOL), but when I try to use "ACX" as a group name in the .mdp file, grompp says such a group does not exist:
------------------------------------------------------- Program grompp, VERSION 4.5.5 Source code file: readir.c, line: 1320 Fatal error: Group ACX not found in index file. Group names must match either [moleculetype] names or custom index group names,in which case you must supply an index file to the '-n' option of grompp. For more information and tips for troubleshooting, please check the GROMACS website at http://www.gromacs.org/Documentation/Errors ------------------------------------------------------- However, the .top file is, I believe, correct, it contains these lines: [ moleculetype ] ; Name nrexcl ACX 3 and then [atoms], [bonds], etc. It ends with: [ molecules ] ; Compound #mols ACX 1 SOL 2139 and that's not a problem. It's when I try to use ACX as a group name, as in: energy_grps = ACX that I get the error. What am I doing wrong? Is there any option I must activate to enable using molecule names as groups? Thanks, Ignacio -- gmx-users mailing list [email protected] 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 [email protected]. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
