Re: [AMBER] relaxation in t/xleap

From: David A Case <>
Date: Wed, 24 Jun 2015 21:07:53 -0400

On Wed, Jun 24, 2015, newamber list wrote:
> I get some errors relieved when I do edit--> relaxation in xleap. I select
> some specific residues. Is there something similar possible with mdin
> options.

Use can use either the ibelly or ntr options (in an mdin file) to minimize
just specific residues.

> Energy minimization with mdin files does not help me much as I think
> minimization does not lead to geometry optimization. Sorry if I have used
> terms wrongly.

To me, "energy minimization" and "geometry optimization" mean the same thing.


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Received on Wed Jun 24 2015 - 18:30:03 PDT
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