[gmx-users] question about exploding
shensui830720 at aim.com
shensui830720 at aim.com
Tue Feb 28 22:49:40 CET 2006
I am a new user. I use gromacs to do MD. The system includes a small
protein and some water/ChCl3/Methanol solvents. I did it under nPT
(constant). However, it exploded after several minutes. And when I
looked at the trr file, I found the protein moved outside my box. How
to solve this kind of problem and what I need to do? Thank you very
much!
Sui
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