Dear amber users
If I want to do only 2 steps (equilibration and production run) after
minimization, which one is the best?
1- eq (NVT) 2- prod (NPT)
or
1- eq (NPT) 2- prod (NPT)
Best regards.
On Sat, Feb 18, 2012 at 2:32 PM, Atila Petrosian
<atila.petrosian.gmail.com>wrote:
> Dear amber users
>
> I want to know what parameters are needed in input file for NVT and
> NPT simulation.
>
> In my opinion:
>
> NVT:
>
> ntb = 1, ntt = 2 or 3
>
> NPT:
>
> ntb = 2, ntt = 2 or 3, ntp = 1 or 2
>
> Are they true and enough?
>
>
> Any help will highly appreciated.
>
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Received on Sat Feb 18 2012 - 04:00:02 PST
