AMBER Archive (2003)

Subject: Re: AMBER: Antechamber & Ptraj/Rdparm

From: L Jin (s0344557_at_sms.ed.ac.uk)
Date: Fri Dec 12 2003 - 05:35:46 CST

Bill,
Thank you for reply. So that means I cannot loadpdb at any condition except I
draw a new one in the XLEAP adn load it? Is it possible to check what happened
to my original pdb file after I got the pdb file?

Lan

Quoting Bill Ross <ross_at_cgl.ucsf.edu>:

> > *I cannot load the pdb file into the xleap without loading
> > the prep file after I got the charges and atom types from ANTECHAMBER?
>
> Exactly - the prep files are the templates to which the pdb
> residues are matched, so must be loaded before the pdb. If
> this is not done, new, parameterless residues are created
> for the ones that lack templates.
>
> Bill Ross
>
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