[gmx-users] how to create topology file for butane

simon sangma 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*
Fatal error:
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...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20090821/cc6c898a/attachment.html>

More information about the gromacs.org_gmx-users mailing list