On 4/20/17 3:40 PM, Jason Zhu wrote:
Dear Justin,
Thank you very much for your prompt response.
It is really a good idea to get the desired structures by "setting the reference
distance to the one you want, setting the pull rate to zero, and just letting
the system equilibrate under the
Dear Justin,
Thank you very much for your prompt response.
It is really a good idea to get the desired structures by "setting the
reference distance to the one you want, setting the pull rate to zero, and
just letting the system equilibrate under the biasing potential". I will
try what you
On 4/20/17 2:30 PM, Jason Zhu wrote:
Dear All,
I am modeling the binding free energy between a molecule of sodium cholate
and a 2D nanosheet by using steered MD and umbrella sampling as guided by
Gromacs Tutorial 3 (
Dear All,
I am modeling the binding free energy between a molecule of sodium cholate
and a 2D nanosheet by using steered MD and umbrella sampling as guided by
Gromacs Tutorial 3 (
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/umbrella/index.html
).
The small molecule has
