Re: [gmx-users] scaling non-bonded interactions

On 1/06/2011 6:59 PM, Kukol, Andreas wrote: Hello, 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

Re: [gmx-users] scaling non-bonded interactions

A. Lemkul [jalem...@vt.edu] Sent: 01 June 2011 20:38 To: Discussion list for GROMACS users Subject: Re: [gmx-users] scaling non-bonded interactions Da-Wei Li wrote: I remember that 1-4 won't be scaled in the free energy code, right? True, but the desired 10% scaling in this case can be ap

RE: [gmx-users] scaling non-bonded interactions

. Lemkul [jalem...@vt.edu] Sent: 01 June 2011 20:38 To: Discussion list for GROMACS users Subject: Re: [gmx-users] scaling non-bonded interactions Da-Wei Li wrote: > I remember that 1-4 won't be scaled in the free energy code, right? > True, but the desired 10% scaling in this case can be

Re: [gmx-users] scaling non-bonded interactions

Da-Wei Li wrote: I remember that 1-4 won't be scaled in the free energy code, right? True, but the desired 10% scaling in this case can be applied by changing the FudgeLJ and FudgeQQ values of the force field, I believe. -Justin dawei On Wed, Jun 1, 2011 at 3:24 PM, Justin A. Lemkul

Re: [gmx-users] scaling non-bonded interactions

I remember that 1-4 won't be scaled in the free energy code, right? dawei On Wed, Jun 1, 2011 at 3:24 PM, Justin A. Lemkul wrote: > > > Kukol, Andreas wrote: > >> Hello, >> Is it possible to globally scale all non-bonded interactions by a factor ? >> I know there are energy exclusion groups, b

Re: [gmx-users] scaling non-bonded interactions

Kukol, Andreas wrote: Hello, 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 t

Re: [gmx-users] scaling non-bonded interactions

hello I do not know whether there is an option but you can achieve this easily by revising top file. dawei On Wed, Jun 1, 2011 at 4:59 AM, Kukol, Andreas wrote: > Hello, > > Is it possible to globally scale all non-bonded interactions by a factor ? > I know there are energy exclusion groups,

[gmx-users] scaling non-bonded interactions

Hello, 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 sug