AMBER Archive (2006)

Subject: Re: AMBER: trajout

From: Carlos Simmerling (
Date: Thu Sep 07 2006 - 06:04:02 CDT

you need a velocity trajectory file if you want velocities. did you
write one?
if not you can use the coordinates and reassign the velocities using tempi.

Weihua Li wrote:

> Hi all,
> 1)I found that the crd or rst file gotten from trajout has no
> velocity. That is to say, I cannot use this rst file to restart
> my simulation if a simulation crashed. Is it right?
> 2) Provided that I need extract a snopshot from a trajectory file
> to minimize, shall I use the crd or rst file?
> Any suggestions are appreciated.
> Weihua

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