Thank you for the responses. I will definitely check out AToM-OpenMM and the suggested article. Thanks!
Sid
Search found 2 matches
- Mon Jul 15, 2024 5:15 pm
- Forum: OpenMM
- Topic: Is it possible to run FEP with NNP?
- Replies: 3
- Views: 388
- Mon Jul 15, 2024 1:34 pm
- Forum: OpenMM
- Topic: Is it possible to run FEP with NNP?
- Replies: 3
- Views: 388
Is it possible to run FEP with NNP?
Hi, Hopefully this is just a simple yes/no question, but I know every question has nuance. Is it possible to run an FEP calculation using an NNP such as ANI2X in OpenMM? If it is possible, could you please direct me documentation on how to do it? If it is not currently possible, are there plans to e...