Dear all,
I encountered a problem a problem when running Molecular Dynamics with GPU of AMBER2020(PMEMD).
I have a single H residue in my system and When I use GPU for dynamics simulation, it prompts an error that PMEMD does not support single H residues!
Below is my input file：“export CUDA_VISIBLE_DEVICES=0”
“pmemd.cuda -O -i 0-5ns.in -o md0-5ns.out -p NI_R_4U9H_solv.prmtop -c equ.rst -r md0-5ns.rst -x md0-5ns.mdcrd&”
How can I fix this error?
Thanks and Regards,
Tian
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Received on Thu Mar 24 2022 - 20:00:02 PDT
