Re: ABF FEP with multichain receptor

From: Jérôme Hénin (jerome.henin_at_ibpc.fr)
Date: Sat Jul 08 2017 - 05:46:31 CDT

Hi Francesco,

That should not be a problem, as long that you make sure your multi-chain
receptor always stays in one piece, and is never split across several
periodic cells

Jerome

On 7 July 2017 at 17:21, Francesco Pietra <chiendarret_at_gmail.com> wrote:

> Hello:
> Does anyone know whether ABF and FEP simulations can be carried out with
> namd on a two-chains protein containing a ligand in one of the two chains?
> i am referring to, in particular, the 2017 tutorial protein-ligand.
>
> thanks
>
> francesco pietra
>

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