Dear All, I am running 20ns simulation of drug-enzyme complex using Gromacs software with GROMOS96 43a1 force field. After successful run when I am using g_hbond for the Hydrogen bond analysis I am getting following error.
------------------------------------------------------------------------ Checking for overlap in atoms between Protein and ZPR Calculating hydrogen bonds between Protein (7456 atoms) and ZPR (30 atoms) Found 1037 donors and 2081 acceptors Reading frame 0 time 0.000 Will do grid-seach on 25x25x25 grid, rcut=0.35 Reading frame 15000 time 15000.001 ------------------------------------------------------- Program g_hbond_mpi, VERSION 3.3.1 Source code file: gmx_hbond.c, line: 699 Range checking error: Variable gx has value -23. It should have been within [ 0 .. 25 ] Please report this to the mailing list ([email protected]) ------------------------------------------------------------------------- Can anybody suggest how to solve this error. Thanks, Regards, -- Swati kaushik Research Scholar Prof. R. Sowdhamini's lab National Center for Biological Sciences Tata Institute of Fundamental Research UAS-GKVK campus Bellary road, Bangalore- 560065 India Phone: Lab: 0(91)80- 23 66 62 51 0(91)80- 67 17 62 51 Fax: 0(91) 80 23 63 66 62 Email: [email protected] [email protected] _______________________________________________ gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/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/mailing_lists/users.php
