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Simulation with multiple ligands #37

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davidoskky opened this issue Jun 26, 2023 · 1 comment
Open

Simulation with multiple ligands #37

davidoskky opened this issue Jun 26, 2023 · 1 comment

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@davidoskky
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Hello, I'm just testing this package out and it appears very appealing for the purpose of running quick simulations in order to get a rough idea.
I'm now working on a system in which I have the receptor, a cofactor and a ligand.
Is it possible to run the simulation with both the cofactor and the ligand modeled using the gaff2 FF automatically through this package?
@Aunity
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Aunity commented Jun 27, 2023

Currently, Uni-GBSA does not support the preparation of force field parameters for receptors that contain cofactors. However, we are going to develop this feature in future versions of our software. Thank you for your interest in Uni-GBSA.

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@davidoskky @Aunity