[AMBER] ABMD NFE queries

From: Victor Jun Yu Lim <limj.uni-marburg.de>
Date: Wed, 18 Nov 2020 10:40:38 +0100

Dear AMBER Community,

I am trying to run ABMD using AMBER16 with WT and independent multiple-walker.
The reason I want to use independent multiple-walker instead of a
selection algorithm is because our infrastructure is set up such that
we have different servers with GPU that cannot directly interact with
each other. (SCP/SSH is required to copy data from one to another).

So I was wondering how can read and write to the same bias file across
the replicates? Is it enough to take the umbrella.nc file from one
replica and use it for another replica? Can I run it in parallel with
2 replicas reading and writing the same umbrella.nc file?
If that is possible, how do I analyses the multiple wt_umbrella.nc
generated for each replicates?

Thanks a lot!
Victor Lim

Victor Jun Yu Lim
PhD Student at the AG Kolb
Institute of Pharmaceutical Chemistry
FB 16, Department of Pharmacy
Philipps-University of Marburg
Marbacher Weg 6, 35037 Marburg
Website http://kolblab.org/victor.html
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Received on Wed Nov 18 2020 - 02:00:02 PST
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