[gmx-users] list of missing LJ-14 interactions:

[라지브간디]

Dear gmx users,


I have simulated the heme protein using gromos43a5 ff. I have used virtual sites2 for the CO ligand and it successfully runs without any error upto equilibrium state ( em, nvt and npt). However,when i start 


running production for 10 ns and it stopped step 17400 and shows few errors: Please advice me how to avoid this error? How do i link this missing LJ-14 ? 


(In here, 1604 and 1605 is C and O of ligand CO)


 list of missing interactions:
               LJ-14 of   2506 missing     15


Molecule type 'Protein_chain_A'
the first 10 missing interactions, except for exclusions:
               LJ-14 atoms  938 1604           global   938  1604
               LJ-14 atoms  940 1604           global   940  1604
               LJ-14 atoms  942 1605           global   942  1605
               LJ-14 atoms 1558 1605           global  1558  1605
               LJ-14 atoms 1559 1605           global  1559  1605
               LJ-14 atoms 1560 1605           global  1560  1605
               LJ-14 atoms 1561 1605           global  1561  1605
               LJ-14 atoms 1564 1604           global  1564  1604
               LJ-14 atoms 1567 1604           global  1567  1604
               LJ-14 atoms 1576 1604           global  1576  1604


-------------------------------------------------------
Program mdrun_mpi, VERSION 4.5.5
Source code file: futil.c, line: 459


File input/output error:
dd_dump_err_0_n10.pdb
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors
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