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
-------------------------------------------------------
--
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
