[gmx-users] AWH with multiple parallel simulations

[Piotr Setny]

Dear GMX users and developers,

I'm evaluating free energy profile along certain reaction coordinate. In a simplified test run I used the accelerated weight histogram method (AWH) and it worked pretty well. Now, for more complex system I intend to further enhance sampling by using multiple parallel simulations. I consider two options:

- to use multiple AWH runs at single target temperature (T), each started at different point of the reaction coordinate and allow bias exchange,
- to use multiple AWH combined with T-REMD, i.e. each AWH run at different T, allowing for T exchange but no bias exchange (I believe the latter would by unphysical in this case).

Do you have any thoughts/recommendations concerning the efficiency and suitability of the two options?

Best,
Piotr