Re: [AMBER] Thermodynamic Integration using PMEMD

From: Hannes Loeffler <>
Date: Fri, 18 Aug 2017 08:09:45 +0100

On Thu, 17 Aug 2017 18:24:00 +0000
Roma Mukhopadhyay <> wrote:

> Hi all,
> I want to do the pKa Tutorial as in
>, but i
> want to use Pmemd instead of Sander.

Have a look into the A9 tutorial to get and idea how TI/FEP works with

> But I am having trouble with the leap program not being able to
> understand the two separate molecules.

You would need to provide full details here before anyone will be able
to help you.


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Received on Fri Aug 18 2017 - 00:30:02 PDT
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