[gmx-users] Centring a protein complex

Rohit Farmer rohit.farmer at gmail.com
Wed Oct 29 13:08:13 CET 2014

Hi Guys,

I am trying to centre a protein complex using this command

trjconv -pbc mol -center -ur compact -s em.tpr -f md_0.xtc -o

I selected "protein" in the first option and then "system" in the second
for output but I received the following error

Floating point exception1900.000        ->  frame   3000 time

I read somewhere that while centring a protein complex its better to select
one monomer than the whole protein complex. So I tried doing that as well
by making an index file but I still received the same error. Can someone
please help me with this.



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