Re: [AMBER] problem of GPU with ibelly

From: David Case <>
Date: Thu, 8 Nov 2018 13:41:39 +0000

On Wed, Nov 07, 2018, Hadi Rahmaninejad wrote:

>you are right, but I am not putting ibelly on all of my atoms. just need
>to fixed the atom in a lattice. I tried ntr=1 but since I did not defined
>bonded forces beetween atoms in structure, the lattice expanded.

I don't follow the argument here, but I don't need to know all the details.
Basically, if you can't make the ntr option work for your system, I don't know
of any way to keep atoms fixed in pmemd.cuda.


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Received on Thu Nov 08 2018 - 06:00:03 PST
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