[gmx-users] Re: Please help me solve this fatal error

Justin A. Lemkul jalemkul at vt.edu
Tue Nov 23 17:48:05 CET 2010

Please keep all Gromacs-related correspondence on the gmx-users list.  I am not
a private tutor.  I am CC'ing the message there and would ask that any future
correspondence be conducted there.

You're providing an energy file while changing your thermostat.  grompp expects
that all energy terms will be present for the settings therein.  The better
approach is to simply provide a .cpt file to the -t flag of grompp instead of
.trr/.edr files.


Quoting Ö£²©âý <2009001240 at grad.buct.edu.cn>:

> Dear Justin.
> Im a student from BUCT china.
> After I input this :"grompp -f md.mdp -c npt.gro -t npt.trr -e npt.edr -p
> topol.top -n index.ndx -o md_0_1.tpr"in the 9th step,there is a error
> presenting as below
> "source code file :enxio.c ,line :1022
> fatal error:
> could not find energy term named 'Xi-0-Protein'?"
> Please tell me how handle it?


Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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