Hi John,
You can have multiple versions of AMBER installed and running. However,
you need to specify your AMBERHOME environmental variable accordingly.
You can do it by running the “amber.csh” (if you have csh) or “amber.sh”
(if you have sh) file in your AMBER installation directory.
For example, if you install your AMBER16 in ~/home/user/amber16 and
AMBER18 in ~/home/user/amber18
To run AMBER16
csh ~/home/user/amber16/amber.csh
---and then run your simulations
To run AMBER18
csh ~/home/user/amber18/amber.csh
---and then run your simulations
I hope this helps!
Darrin
On 07/16/2018 08:15 AM, Beale, John wrote:
> I have installed Amber 18 on my workstation. Amber 16 is still on the system, but nothing points to it in the bashrc file. All of the entries in the bashrc file point to Amber 18. I have been trying to run dynamics simulations with Amber 18 using pmemd.cuda.MPI. I have noticed that when I use the pmemd.cuda.MPI file, the simulation runs on Amber 16. I have tried running experiments with pmemd.MPI and sander.MPI, and (in the pmemd.MPI case) as long as I do not use CUDA the experiments execute on Amber 18. I am assuming from these results that if removed Amber 16 from my workstation pmemd.cuda.MPI would not execute at all?
>
> Has anyone else noticed this error? Is there a workaround for it?
>
> Cheers!
>
> John Beale
>
> John M. Beale, Jr., Ph.D.
> Professor of Medicinal Chemistry
> St. Louis College of Pharmacy
> jbeale.stlcop.edu
> 314-446-8461 (Office)
> 314-315-0409 (Cellular)
>
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Center for Integrative Proteomics : Innovation & Research Center
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:
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Received on Mon Jul 16 2018 - 06:00:04 PDT
