[gmx-users] steered molecular dynamics
mouriahmedmou at gmail.com
Sat Nov 12 04:30:39 CET 2016
Many thanks for the help. I would like to run steered molecular dynamics
(SMD) in my protein complex system to find out the PMF without using
In the tutorial:
after equilibration, the steps are: (a) Generating Configurations: pull
code are used, configurations files are generated, (b) umbrella sampling.
I am confused about the pull code: pull_coord1_type = umbrella. Will I use
"pull_coord1_type= constant-force" in the mdp file?
After getting the cofigurations file, how will I find the PMF without using
On Fri, Nov 11, 2016 at 8:34 PM, Nikhil Maroli <scinikhil at gmail.com> wrote:
> What exactly are you looking for ?
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