[gmx-users] Question regarding gromacs error of g_membed
Spyros Vicatos
vicatos at yahoo.com
Fri May 23 18:38:25 CEST 2014
Hello all.
I am a brand new user of Gromacs, and I am not even sure I am sending
this email to the appropriate people. If my email goes to the wrong
people, I apologize in advance I am trying to create a pdb (or gro) structure which containts protein
and membrane, DPPC to be exact.
After following a certain path, I have managed to create all necessary
files, and now I am about to use command g_membed. So, I use g_membed as
follows g_membed -f membed.tpr -p system.top -xyinit 0.1 -xyend 1.0 -nxy 1000 -o
memtraj.trr Gromacs gives me a message, saying that it has created a .dat file, and
that now I need to run mdrun in a specific way.
So I call mdun as follows mdrun -s membed.tpr -membed membed.dat -o memtraj.trr -c membedded.gro
-e ener.edr -nt 1 -cpt -1 -mp system.top Gromacs then interactively asks me to choose "Select a group to embed in
the membrane:" and I choose "1", protein
Then it asks me to choose "Select a group to embed Protein into (e.g.
the membrane):" and I choose "13", DPPC After that, it looks like mdrun crushes, and it gives me the following
error: "-------------------------------------------------------
Program mdrun, VERSION 4.6.5
Source code file:
/home/$$$/PROGRAMS/GROMACS/gromacs-4.6.5/src/gmxlib/mtop_util.c, line: 215 Software inconsistency error:
gmx_mtop_atomlookup_settle_init called without settles
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors -------------------------------------------------------" I have no idea how to address this error. Can someone tell me what my
mistake may probably be? I kind of found the source code online, but
still I am not familiar (yet) with the variables. If you can forward this email to the appropriate people, I would greatly
appreciate it.
Thanks
S.
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