GROMACS version: 2020.4
GROMACS modification: No
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Dear all,
When I ran the simulation of a super large system with ~1,500,000 atoms , GPU update & constraints could accelerate ~2 times than traditional one. The virtual site method could also double the simulation speed. Thus I tried to combine both two methods but Gromacs reported that
Inconsistency in user input:
Update task on the GPU was required,
but the following condition(s) were not satisfied:
Virtual sites are not supported.
Non-connecting constraints are not supported
How should I do? Just wait GROMACS developers to add the new function some day? Do you have any idea about this question?
Best regards.