What is an H residue? And also, please paste in the exact error message.
On Thu, Mar 24, 2022, 10:45 PM Huimin Tian <201921150072.mail.bnu.edu.cn>
wrote:
> 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
>
>
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Mar 24 2022 - 20:30:02 PDT
