On Wed, Jan 12, 2011, Sangita Kachhap wrote:
>
> As ntc=3 is not avilabel as parallel can I run SGLD without SHAKE in implicit ?
I'm not a real expert, but my recommendation is to set ntc=2. The ntc=3
option is hardly ever used.
>
> In production run should I use irest=0 or 1 and ntx=1 or 5 since in example of
> Amber11 manual there is irest=0, ntx=1 and what is the reason of using irest=0
> and ntx=1
A "restart" run (where you are continuing a previous trajectory)
should set ntx=5 and irest=1. If you are starting from "scratch", set
irest=0.
...dac
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Received on Wed Jan 12 2011 - 10:30:02 PST
