There is no best combination.
The parameters for water for your solute must be derived using
physically equivalent procedures.
That's all.
Dr. Vitaly V. Chaban
On Thu, Jun 19, 2014 at 11:59 AM, Mohsen Ramezanpour
ramezanpour.moh...@gmail.com wrote:
Dear Gromacs Users,
I have read some
On 6/20/14, 3:36 AM, Mohsen Ramezanpour wrote:
Hi Mark,
You are right. :-)
regarding quantities I mentioned (e.g, free energies and active site
structure properties):
How if we simulate our system twice? once using Gromos 53a6 and its
parametrized water model (SPC, I guess) to estimate free
On 6/19/14, 5:59 AM, Mohsen Ramezanpour wrote:
Dear Gromacs Users,
I have read some articles about the more appropriate combination of force
field and water model for different simulations of interest.
It is confusing and too difficult to decide which combination is the best
one. Besides
Dear Justin,
On Thu, Jun 19, 2014 at 3:11 PM, Justin Lemkul jalem...@vt.edu wrote:
On 6/19/14, 5:59 AM, Mohsen Ramezanpour wrote:
Dear Gromacs Users,
I have read some articles about the more appropriate combination of force
field and water model for different simulations of interest.
It
Hi,
It would be miraculous if there was a good solution for all observables. A
rigid, symmetric 3-point water molecule without VDW parameters on the the
hydrogen atoms has 2 spatial, 2 charge, and 2 VDW parameters. That's not
much freedom, and most of the 6-parameter space is obviously wrong,
