[AMBER] How to specify SHAKE on all bonds including hydrogen in the input file

From: Amit Sharma (Asstt. Prof., MCARS) <"Amit>
Date: Sun, 13 Dec 2020 00:16:18 +0530

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 - 11:00:01 PST