e A-state parameters are also determined
by the atom type.
Berk.
From: Maik Goette <[EMAIL PROTECTED]>
Reply-To: Discussion list for GROMACS users
To: GMX-mailinglist
Subject: [gmx-users] topology treatment in free energy calculations
-possible bug
Date: Fri, 04 Jan 2008 15:15:57 +0100
Hi
On Fri, 4 Jan 2008, Maik Goette wrote:
Hi
I just found a strange behaviour of GROMACS, when processing topologies with
B-values. Maybe I just think of it as unintuitive/bug, but here we go:
e.g. OPLS
Consider an angle given (all atoms have B-values, which angle-parameter can
be found by G
the B-parameters to be looked up based on atom-type.
You would only want that when the A-state parameters are also determined
by the atom type.
Berk.
From: Maik Goette <[EMAIL PROTECTED]>
Reply-To: Discussion list for GROMACS users
To: GMX-mailinglist
Subject: [gmx-users] topology treatment in
Maik
> I just found a strange behaviour of GROMACS, when processing topologies
> with B-values. Maybe I just think of it as unintuitive/bug, but here we go:
>
> e.g. OPLS
>
> Consider an angle given (all atoms have B-values, which angle-parameter
> can be found by GROMACS in the bonded.itp for the
Hi
I just found a strange behaviour of GROMACS, when processing topologies
with B-values. Maybe I just think of it as unintuitive/bug, but here we go:
e.g. OPLS
Consider an angle given (all atoms have B-values, which angle-parameter
can be found by GROMACS in the bonded.itp for the A- and B-
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