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标题: How to Perform FEP Analysis in GROMACS? [打印本页]

作者
Author: zako 时间: 2025-7-25 07:43
标题: How to Perform FEP Analysis in GROMACS?
Hello everyone,
I want to perform Free Energy Perturbation (FEP) analysis using GROMACS, especially for comparing two similar ligands (eg one atom difference).
Can someone please outline the basic steps?
*How to prepare the system for two states (A and B)?
*How to set up .mdp files with lambda values?
*Do I need other tools ?

Any tutorials, scripts, or advice would be really helpful. Thanks!

作者
Author: greatzdk 时间: 2025-7-25 14:38
Try this code. https://github.com/luancarvalhomartins/PyAutoFEP

作者
Author: greatzdk 时间: 2025-7-28 10:07
and this https://github.com/yiqichenshallwetalk/FEP-on-GPU-Workflow

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