ntc=3 is for all bonds, any atoms. ntc=2 is for bonds including hydrogen.
On Sat, Dec 12, 2020 at 1:46 PM Amit Sharma (Asstt. Prof., MCARS) <
asharma4.jmi.ac.in> wrote:
> Hi,
>
> In an NVT simulation I want to keep the time step as 1fs and SHAKE on all
> bonds including hydrogen.
>
> Please clarify if this means keeping ntc = 3 & ntf = 3? Or, if ntc and ntf
> should be specified with some other values?
>
> When I run NVT using ntc=ntf=3, run using pmemd.cuda gets terminated
> abnormally. However, it works fine with sander, but it is too slow. Any
> suggestion if we can use cuda when ntc=ntf=3?
>
> Thanks,
>
> Amit
>
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Received on Sat Dec 12 2020 - 11:00:02 PST
