[gmx-users] partial charges, editconf -grasp

[Una Bjarnadottir]

Dear Gromacs users,

I want to extract partial charges from a trajectory file. I know only of
using trjconv to write individual frames to individual files and then using
editconf with the grasp option on each of these files. But when I do:

editconf -f xxx.gro -o xxx.pdb -grasp

I get the following error:

Fatal error:
Input file should be a .tp[abr] file when using the -mead option.

I thought this was a version 3.3.x problem after reading "Editconf fix" on
http://www.gromacs.org/pipermail/gmx-revision/2008-February/000202.html. But
I just upgraded to version 4.0 and I get the exact same error. Can anyone
help me with this problem? Is there perhaps an easier way of getting the
partial charges?

Kind regards,
Una

-- 
Una Bjarnadottir           School of Biomolecular and Biomedical Science
Conway Institute           UCD
Dublin 4, Ireland          Phone: +353 1 716 6874, Fax: +353 1 716 6898
Email: Una.Bjarnadottir at ucd.ie