Hi AMBER Community!
In reading about multidimensional REMD capabilities on AMBER, I came across
this line:
"pH-REMD is not currently compatible with T-REMD in another dimension.
Also, H-REMD/pH-REMD simulations are not expected to work well.
pH-compatible temperature and umbrella exchange are planned for the
future." (Top of page 426, AMBER 16 Manual:
http://ambermd.org/doc12/Amber16.pdf)
It seems like temperature x Hamiltonian M-REMD is the best option, but I'm
curious why pH-REMD is not compatible/not expected work well in tandem with
temperature or Hamiltonian dimensions (e.g. is the reason software or
scientific)?
Thanks so much - once again!
Jason
--
Jason Wang
Stanford University, Class of 2018
jwang198.stanford.edu
ᐧ
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Received on Fri Apr 20 2018 - 11:30:02 PDT
