On 6/7/12 8:26 AM, neeru sharma wrote:
Dear Justin,
Greetings of the day!!
I am following your tutorial for the calculation of free energy change in
gromacs.
It says about the change in state A and state B. I have a query regarding these
states. What are the 2 states A and B in the tutorial
Dear Justin,
Greetings of the day!!
I am following your tutorial for the calculation of free energy change in
gromacs.
It says about the change in state A and state B. I have a query regarding
these states. What are the 2 states A and B in the tutorial and how can I
define these 2 states for my
Thanks a lot for your suggestions.
On Mon, Dec 19, 2011 at 21:00, David Mobley wrote:
> Yes, changing the net charge of the system is something that is rather
> complicated in fact (one can plunge ahead and do it while ignoring the
> complications, but the results will typically be rather system
Yes, changing the net charge of the system is something that is rather
complicated in fact (one can plunge ahead and do it while ignoring the
complications, but the results will typically be rather system-size
dependent and essentially wrong). For more details refer to the Kastenholz
and Hunenberge
bipin singh wrote:
Hello,
I am willing to study the free energy of binding of a cation (Ca++) to
the protein and I am following the free energy tutorial
provided by Justin
(http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/free_energy
).
Please let me know whether the sett
Hello,
I am willing to study the free energy of binding of a cation (Ca++) to
the protein and I am following the free energy tutorial
provided by Justin
(http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/free_energy
).
Please let me know whether the settings for this type of s
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