From: David A. Case <>
Date: Wed, 12 Jan 2011 13:03:04 -0500

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


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Received on Wed Jan 12 2011 - 10:30:02 PST
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