AMBER Archive (2009)

Subject: Re: [AMBER] reg.Targeted molecular dynamics

From: Carlos Simmerling (carlos.simmerling_at_gmail.com)
Date: Wed Jan 28 2009 - 12:01:43 CST

you should probably try it and if you run into a specific problem let us
know.
it might be difficult to keep molecules "fixed", I haven't tested that
combination with targeted md restraints. give it a try.

On Tue, Jan 27, 2009 at 8:57 AM, balaji nagarajan
<balaji_sethu_at_hotmail.com>wrote:

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> Dear Carlos !
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> I would like to keep some molecules
> fixed
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> and for the rest i would like to do
> Targeted molecular dynamics
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> in this case i have a two types of
> crystal structures of the same DNA sequence
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> and i would like to go to one from the
> other in either the way
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> is it reasonable to do thisbalajiUOM
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