AMBER Archive (2005)

Subject: Re: AMBER: restart file and crd file

From: Mingfeng Yang (mfyang_at_gmail.com)
Date: Thu Oct 27 2005 - 11:11:16 CDT

According to my understanding, they could be, but not neccessary.
Because you save your snapshot into a trajectory file every ntwx steps,
in your case, if 500,000/ntwx = an integar, then they are the same,
otherwise, no.

If I am wrong, somebody please correct me.

Mingfeng

Lishan Yao wrote:

>Dear Amber users:
> I did a 500,000 steps MD simulation and I saved snapshots every 1000
>steps. My question is whether the restart file and the last snapshot in
>crd (trajectory) file has the same structure? The reason I ask this
>question is that I found out water molecules in active site have
>different positions in the two structures.
>
> Thank you in advance.
>
>Best,
>Lishan
>
>
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