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: [EMAIL PROTECTED]
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