I want to use US combined with H-REMD for molecular dynamics simulation, and there is a lot of WINDOWS in US can't be submitted in supercomputing. Then use the MBAR analysis method to calculate the free energy.
So can I divide this H-REMD 【windows (r1, r2, r3...r43)】 into two sets of H-REMD for sampling? 【windows(r1...r21)】and 【windows(r22...r43)】
I am worried that it will affect the global sampling balance, mathematically
In addition, can I use traditional US for some windows that are easy to converge, and H-REMD for other windows?
Riaz A. Khan
The literature info suggests the combination. There are many other combinations too. Try to sift through a google search on the topic.
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