[gmx-users] how to create topology file for butane
simoniitchem at gmail.com
Fri Aug 21 16:34:56 CEST 2009
Respected sir, I am working on GROMACS. I need your
help.I am trying to generate topology file for non-standard molecules like
butane, water. I am executing following command.
*pdb2gmx -f ALA.pdb -p ALA.top -o ALA.gro*
It is successfully working on amino acid residue.
But when i am executing it for butane.
*pdb2gmx -f BUTANE.pdb -p BUTANE.top -o BUTANE.gro*
Residue 'DRG' not found in residue topology database
It is showing above errors.Please help me out on this.
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users