[gmx-users] steered molecular dynamics
mouriahmedmou at gmail.com
Sat Nov 12 05:57:08 CET 2016
I would like to run steered molecular dynamics (SMD) in my protein complex
system to find out the PMF without using umbrella sampling.
In the tutorial:after equilibration, the steps are: (a) Generating
Configurations: pull code are used, configurations files are generated, (b)
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
Thanks in advance for the help.
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