AMBER Archive (2002)

Subject: Re: leap - sander information flow

From: David A. Case (case_at_scripps.edu)
Date: Mon Oct 28 2002 - 15:44:28 CST

On Mon, Oct 28, 2002, Wiktor Jurkowski wrote:
>
> How it's possible to make use of the old "crd" and "top" files
> generating new system with leap (e.g. expanding amount of atoms in the
> old one by adding water and counterions). Sorry if my question seems to
> be trivial but I've searched manual and found nothing :-). Should I
> create pdb file using another program and then read it into the leap or
> is there any other way?

There generally is not other way...you should make a pdb file, then re-run
LEaP.

..good luck...dac 

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David A. Case                     |  e-mail:      case_at_scripps.edu
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