Dear Carsten,
Thank you for the interest in my question.
The MD fails around the 20th step. I set 1000 steps with 1 fs of timestep.
The elements I have are silicon, hydrogen and fluorine.
The temperature of the MD is 293 K using the NVT ensemble with NHC thermostat.
Best regards,
Marisol
Thank you for the interest in my question.
The MD fails around the 20th step. I set 1000 steps with 1 fs of timestep.
The elements I have are silicon, hydrogen and fluorine.
The temperature of the MD is 293 K using the NVT ensemble with NHC thermostat.
Best regards,
Marisol