GROMACS version: 2019
GROMACS modification: No
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Dear all,
I am interested to explore a short dynamics of a single atom/ion/radical. I tried to carried out NVT simulation of the monoatomic system at 300 K using V-rescale thermostat. But the temperature was not generated during this NVT step and the kinetic energy was zero. Consequently, no motion was observed.
Could please suggest me what do I need to mention in the mdp file to generate the velocity or temperature?
Best Regards,
J
If you remove center-of-mass motion in a system of one atom, it won’t move. I suspect you’ve got comm-mode set to something other than None.
Dear Professor Lemkul,
Thank you for this nice suggestion. I did used “comm-mode = linear”. “comm-mode = none” is working perfectly.
Sincerely,
J