[gmx-users] need help
protimster at gmail.com
Wed May 25 09:18:25 CEST 2005
I am stuck with problem running Gromacs. I am running this package in Mac OS X.
In the editconf option I am centering my molecule with the following options,
editconf -box o -d 1.5 -f <input gro file name> -o <output file name>.
Thereby the new dimensions are being printed on screen like new
center, new box vectors etc. Later during grompp when I am giving the
grompp -f -po -c <genbox ouput .gro file> -p <pdb2gmx output .top
file>, it is giving me the following message :
Fatal error: number of coordinates in coordinate file (1AG9_genout.gro, 41)
does not match topology (1AG9.top, 0),
Am i doing any mistake? If yes where, I am pondering for that myself.
More information about the gromacs.org_gmx-users