On Fri, 28 Apr 2017 12:05:26 +0800
Pengfei Li <lipengfei_mail.126.com> wrote:
> Dear all,
>
> Recently, I want to calculate the solvation free energy of s small
> molecule fixed (rigid body) using pmemd TI simulations in AMBER. As
> far as I know,the only way to achieve constraints generally within
> AMBER is to use the `belly' option (Cartesian coordinates).
Belly is not a constraint. What it does is simply zero all forces on
the inverse of bellymask. The manual calls this "frozen" atoms.
What I wonder though is why you need to fix the molecule in space.
Cheers,
Hannes.
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Received on Fri Apr 28 2017 - 01:00:02 PDT
