Thanks for reply.
Its running I hope it will run fine.
I think now I can run it in (explicit) parallel, is it so ?
> 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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Sangita Kachhap
JRF
BIC,IMTECH
CHANDIGARH
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Received on Wed Jan 12 2011 - 10:30:02 PST
