Dear Gmx Users,
I want to obtain the free energy difference between the pair of
residues in my protein chain with respect to thheir distance. Would
combinbation:
1) g_dist - distances between two groups during the simulation time
2) g_energy -fee (DelatG - with energy groups I am interested in
for a specific set, please let me know this would be valuable
to me.
Sincerely,
Stephan Watkins
Original-Nachricht
Datum: Thu, 28 Jun 2012 09:28:09 +0100
Von: Steven Neumann s.neuman...@gmail.com
An: Discussion list for GROMACS users gmx-users@gromacs.org
Betreff: [gmx-users] Free
users gmx-users@gromacs.org
Betreff: [gmx-users] Free energy between residues
Dear Gmx Users,
I want to obtain the free energy difference between the pair of
residues in my protein chain with respect to thheir distance. Would
combinbation:
1) g_dist - distances between two groups during
On 6/28/12 6:33 AM, Steven Neumann wrote:
On Thu, Jun 28, 2012 at 11:20 AM, lloyd riggs lloyd.ri...@gmx.ch wrote:
Dear Steven,
Where are you working?
I work in UK, London. Why are you asking?
From my experience the g_energy -fee only gives a free enrgy estimate for the
whole system,
On Thu, Jun 28, 2012 at 11:42 AM, Justin A. Lemkul jalem...@vt.edu wrote:
On 6/28/12 6:33 AM, Steven Neumann wrote:
On Thu, Jun 28, 2012 at 11:20 AM, lloyd riggs lloyd.ri...@gmx.ch wrote:
Dear Steven,
Where are you working?
I work in UK, London. Why are you asking?
From my
On 6/28/12 6:51 AM, Steven Neumann wrote:
On Thu, Jun 28, 2012 at 11:42 AM, Justin A. Lemkul jalem...@vt.edu wrote:
On 6/28/12 6:33 AM, Steven Neumann wrote:
On Thu, Jun 28, 2012 at 11:20 AM, lloyd riggs lloyd.ri...@gmx.ch wrote:
Dear Steven,
Where are you working?
I work in UK,
-users@gromacs.org
Betreff: Re: [gmx-users] Free energy between residues
On 6/28/12 6:51 AM, Steven Neumann wrote:
On Thu, Jun 28, 2012 at 11:42 AM, Justin A. Lemkul jalem...@vt.edu
wrote:
On 6/28/12 6:33 AM, Steven Neumann wrote:
On Thu, Jun 28, 2012 at 11:20 AM, lloyd riggs
7 matches
Mail list logo
