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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.
-Justin
Could you help me.
Thank you
Best Regards
Manuela
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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