[gmx-users] partial charges, editconf -grasp

Una Bjarnadottir una.bjarnadottir at ucd.ie
Mon Nov 3 15:20:09 CET 2008

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 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 

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