Hi all ,
I'm trying to obtain stacking energy profile for two solutes using umbrella sampling. For that I need to fix the distance between them initially. I start with the desired separation, but after equilibration the distance changes drastically. My question here , is there any way that can fix the distance between the solutes till equilibration. If yes , please help me solve and if no, then how will I obtain the stacking energy profile.
You will have to use frozen coordinates. If you're using turbomole, see this link:
https://forum.turbomole.org/index.php?topic=165.0
In Gaussian, you can use a z-matrix as a geometry input and freeze one or several of the parameters.
If you use another package, please specify so that someone with expertise on that can answer.
@ Jürgen Weippert Thank you for your answer. I'm using Gromacs 2021.2 for my simulation.
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