[gmx-users] continue Prod run from NPT eq

Justin A. Lemkul jalemkul at vt.edu
Wed Nov 3 13:20:42 CET 2010

Please keep all Gromacs-related correspondence on the gmx-users list, especially 
when digging up an old thread.  See comments below.

manu.mura wrote:
> Dear Justin,
> I have the same problem.
> I started with Berendsen during NPT and I switch the thermostat
> (Nose-Hoover ) to run MD.
> I get the following error.
> Program grompp_mpi_d, VERSION 4.5.1
> Source code file: enxio.c, line: 1022
> Fatal error:
> Could not find energy term named 'Xi-0-Protein'
> For more information and tips for troubleshooting, please check the GROMACS
> website at http://www.gromacs.org/Documentation/Errors
> -------------------------------------------------------
> I am not able to do the checkpoint file ( grompp -t *.cpt) because I get
> another error.

Saying that you "get another error" is not helpful.  You cannot pass an .edr 
file to grompp when switching thermostats.  You should be able to pass a 
checkpoint file to preserve all velocities, etc.  If you want further help, post 
the exact error message, and perhaps your .mdp file.  Otherwise, all I can say 
is either something went wrong or you're doing something wrong.


> Could you help me.
> Thank you
> Best Regards
> Manuela


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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