[gmx-users] .gro file problem

Albert mailmd2011 at gmail.com
Sun Oct 28 17:57:14 CET 2012


hello:

  I finished a MD and it generate a .gro file: confout.gro

However, I find that there is some problems:

editconf -f confout.gro -o md.pdb

it said:

Program grompp, VERSION 4.5.5
Source code file: confio.c, line: 801

Fatal error:
Something is wrong in the coordinate formatting of file md.gro. Note 
that gro is fixed format (see the manual)
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors
-------------------------------------------------------

"If You Want Something Done You Have to Do It Yourself" (Highlander II)


However, I can open it with VMD without no problem. But if I try to do 
it with gromacs, similiar errors happen.

grompp -f myMD.mdp -c md.gro -p complex.top -o md2.tpr
Program grompp, VERSION 4.5.5
Source code file: confio.c, line: 801

Fatal error:
Something is wrong in the coordinate formatting of file md.gro. Note 
that gro is fixed format (see the manual)
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors
-------------------------------------------------------

"Carry Me Away" (Motors)






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