Sorry, I made a mistake. I tried to say:
when I switch from sander.MPI (where everything goes fine) to
pmemd.cuda.MPI or pmem.cuda, the simulation does not work. It says:
Exiting due to the presence of inconsistent SHAKEH hydrogen clusters,
El 2018-05-14 21:49, David Sáez escribió:
> Hi, I think I am having with Amber2017 the same problem posted here:
>
> http://archive.ambermd.org/201209/0247.html
>
> Just want to know if there exists a solution. I created my topology
> with
> parmed/chamber and it works perfectly with sander, but when I apply
> ntc=1
> the multiple bond error makes reference to a non-hydrogen atom.
>
> Regards.
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Received on Mon May 14 2018 - 19:00:04 PDT
