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Ildar
Aug 27, 2023, 7:07:38 AM8/27/23
to gmx_MMPBSA
Dear developers and users,
For purpose of a project, which I'm participating, we are interested only in bond, VdW and Coulomb energy terms, which are also need to decomposed both per-residue and pair-wise. The MMPBSA method fits really nice to our purpose, apart from computing solvation energy terms. It's about a lot of calculations for many models, therefore there is a need for an optimization of our pipeline by excluding computing unneeded terms.
Is it possible to calculate only molecular mechanics energy term in gmx_MMPBSA? As I understand such selection wasn't realized in Ambertools MMPBSA.py, so neither it is possible in gmx_MMPBSA, isn't it?
For purpose of a project, which I'm participating, we are interested only in bond, VdW and Coulomb energy terms, which are also need to decomposed both per-residue and pair-wise. The MMPBSA method fits really nice to our purpose, apart from computing solvation energy terms. It's about a lot of calculations for many models, therefore there is a need for an optimization of our pipeline by excluding computing unneeded terms.
Is it possible to calculate only molecular mechanics energy term in gmx_MMPBSA? As I understand such selection wasn't realized in Ambertools MMPBSA.py, so neither it is possible in gmx_MMPBSA, isn't it?
Sincerely,
Ildar
marioe911116
Aug 28, 2023, 9:28:27 PM8/28/23
to gmx_MMPBSA
Unfortunately at the moment is not possible to do so... we plan to incorporate this routine in the future
Ildar
Aug 31, 2023, 4:15:43 AM8/31/23
to gmx_MMPBSA
Thanks for the answer.
Looking forward for that functionality.
вторник, 29 августа 2023 г. в 04:28:27 UTC+3, marioe911116:
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