AMBER Archive (2006)

Subject: AMBER: Re: RE£ºAMBER: the problem of mdcrd

From: Carlos Simmerling (carlos_at_ilion.bio.sunysb.edu)
Date: Tue Jan 17 2006 - 06:56:58 CST

look in the manual at the ptraj "center" command.

xiphias xie wrote:
>> 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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