Hi,
Cpptraj (which mmpbsa.py uses under the hood for trajectory processing)
added support for reading DTR trajectories about a year ago (
https://github.com/Amber-MD/cpptraj/pull/796) so theoretically it can work.
Your biggest issue will probably be in setting up the topology files. It
will probably be worthwhile for you to run through some mmpbsa.py tutorials
to become familiar with the workflow. Good luck,
-Dan
On Sat, Jul 3, 2021 at 12:09 PM BAS071501 Anupama KP PhD ANS <
anupamakp.cukerala.ac.in> wrote:
> Dear sir/Madam
>
> I completed MD simulation work in Desmond. I need to do MMPBSA and per
> residue decomposition analysis using desmond trajectory. How can I use
> desmond MD trajectory in Ambertools? Please help me to solve this probelm.
>
> Thank you
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Received on Sat Jul 03 2021 - 10:00:02 PDT
