Dear all Hi I am trying to Run one protein with ligand and i am getting a note and an error as fallows:
Step 5009957, time 10019.9 (ps) LINCS WARNING relative constraint deviation after LINCS: rms 0.000219, max 0.005436 (between atoms 2836 and 2835) bonds that rotated more than 30 degrees: atom 1 atom 2 angle previous, current, constraint length 2836 2835 90.0 0.1236 0.1005 0.1000 ------------------------------------------------------- Program gmx, VERSION 5.0.5 Source code file: /home/soft/gromacs-5.0.5/src/gromacs/mdlib/constr.c, line: 224 Fatal error: Too many LINCS warnings (1000) If you know what you are doing you can adjust the lincs warning threshold in your mdp file or set the environment variable GMX_MAXCONSTRWARN to -1, but normally it is better to fix the problem For more information and tips for troubleshooting, please check the GROMACS website at http://www.gromacs.org/Documentation/Errors ------------------------------------------------------- Does anybody know to deal with this LINCS error? Best regard -- 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.
