Dear researchers,
I use Lammps to simulate my system including polymer molecule and water molecules. I want to use fix shake to keep the H-bond length. However, Lammps just solves system with only one fix shake command. Therefore, I use:
fix Hbond all shake 0.0001 20 0 b 2 3 4 5 a 2 (In NVT, timesteps 0.5 fs)
with: b 2 is OH bond type (water), c 2 is HOH angle type (water) and b 3 4 5 for H-bond type in polymer.
It shows error: WARNING: Shake determinant < 0.0 (../fix_shake.cpp:1720)
WARNING: Shake determinant < 0.0 (../fix_shake.cpp:1720)
ERROR on proc 28: Out of range atoms - cannot compute PPPM (../pppm_gpu.cpp:215)
In the previous step: I use only
fix Hbond water shake 0.0001 20 0 b 2 a 2 (NVE, timesteps 0.02 fs) for only H in water and no waning or errors.
Could you advise me some opinion? How can I improve my state?
Regards,
Dinh Loc.
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