Hello all,
In Jason Swail's pH replica exchange tutorial (linked here: http://jswails.wikidot.com/ph-remd), we generate one cpin file to include in the groupfile for all replicas using the line below:
bash$ cpinutil.py -p 1AKI.prmtop -resname AS4,GL4,HIP -igb 2 -o 1AKI.cpin
However, in the restart, the cprestrt file from each replica becomes the cpin file for that same replica in the restart. Can someone please explain why we initially use one cpin file for all replicas but then in the restart, we use a different cpin file for each?
Thanks,
Noureen
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Received on Sat Jun 08 2024 - 18:30:01 PDT
