Re: [AMBER] Exiting due to the presence of inconsistent SHAKEH hydrogen clusters. with pmemd.cuda

From: David Adrian Saez San Martin <davidsaez.udec.cl>
Date: Mon, 14 May 2018 21:58:02 -0400

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.
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber

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Received on Mon May 14 2018 - 19:00:04 PDT
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