From: gmx-users-boun...@gromacs.org [gmx-users-boun...@gromacs.org] On Behalf
Of Vitaly Chaban [vvcha...@gmail.com]
Sent: 01 June 2011 20:30
To: jalem...@vt.edu
Cc: gmx-users@gromacs.org
Subject: Re: [gmx-users] Re: scaling non-bonded interactions
Doesn't increased temperature work for
Vitaly Chaban wrote:
Doesn't increased temperature work for this purpose?
REMD can be useful, yes, but generalized Hamiltonian exchange, using lambda to
scale the interactions between molecules can be very effective, as well.
-Justin
On Wed, Jun 1, 2011 at 3:27 PM, Justin A. Lemkul w
Doesn't increased temperature work for this purpose?
On Wed, Jun 1, 2011 at 3:27 PM, Justin A. Lemkul wrote:
>
>
> Vitaly Chaban wrote:
>>>
>>> Is it possible to globally scale all non-bonded interactions by a factor
>>> ? I know there are energy exclusion groups, but that is an all or nothing
Vitaly Chaban wrote:
Is it possible to globally scale all non-bonded interactions by a factor ? I
know there are energy exclusion groups, but that is an all or nothing approach,
while I would like to reduce non-bonded interaction potentials to e.g. 10% of
their normal value.
If this is not
>
> Is it possible to globally scale all non-bonded interactions by a factor ? I
> know there are energy exclusion groups, but that is an all or nothing
> approach, while I would like to reduce non-bonded interaction potentials to
> e.g. 10% of their normal value.
>
> If this is not possible, I
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