AMBER Archive (2006)

Subject: RE：AMBER: the problem of mdcrd

From: xiphias xie (xiphiasxp_at_yahoo.com.cn)
Date: Tue Jan 17 2006 - 01:52:03 CST

> 1) You initial coordinates are a long way from the
> the origin. Create a pdb
> file from the inpcrd file and see what you get for
> the typical coordinate
> range. If your initial system is a close to
> exceeding the limit then try
> using ptraj to recenter this coordinates and create
> a new inpcrd file.
How can i use ptraj to recenter coordinates ?
like this ?
trajin *.inpcrd
trajout *.inpcrd

thanks in advance!

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