GROMACS version: 2022.2 GROMACS modification: No I got this error message when attempting gmx mdrun -gpu_id 01 -nb gpu -pme gpu -bonded cpu -update gpu -npme 1 -ntmpi 8 -nt 16 -s this.tpr Inconsistency in user input: Update task on the GPU was required, but the following condition(s) were not satisfied: Domain decomposition is only supported with constraints when update group…

Hi, Could you please help me to choose the appropriate Graphics card for GROMACS? I know that GROMACS supports CUDA(NVIDIA), and OpenCL (AMD) programming languages. Which Graphics card is more compatible and preferable, NVIDIA GeForce RTX 3050 8GB or AMD Radeon RX 6600 8GB? Thank you, Best regards Baghish 1 post - 1 participant Read full topic

GROMACS version: GROMACS modification: No Here post your question According to the combination rules, LJ parameters have different units; How can I convert combination rule 2 or 3 units to combination rule 1 unit? Cheers, Kal 1 post - 1 participant Read full topic