[gmx-users] Charmm_gromacs

Velia Minicozzi velia.minicozzi at roma2.infn.it
Wed Jun 11 12:12:57 CEST 2008

I am trying to run gromacs using CHARMM force field. I downloaded
"charmm_gromacs.tar.gz" file and I followed the instruction, that housed
in "readme-charmmed-gromacs". I runned the command:
pdb2gmx -ter -f <filename.pdb> -o <filename.gro> -p <filename.top>, using
as input file the *.gro file of the example,  but the following error
message is coming:

"Program pdb2gmx, VERSION 3.3.1
Source code file: ter_db.c, line: 85

Fatal error:
Reading Termini Database: expected 3 items of atom data in stead of 1 on 
        N      NH3        14.0027    -0.3000"

Thank you for reply.



Velia Minicozzi, Physics Dept., University of Rome Tor Vergata
Via della Ricerca Scientifica, 1 - 00133 Roma
tel: +39 0672594554 - fax: +39 06 2023507

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