Dear Amber users !
I am running molecular dynamics simulation with restrains selectively
applied on a N terminal alpha helix of the protein (residues from 171
to 195), adding to the input file :
restraint_wt=5.0, restraintmask=':171-195'
After a quick 10 ns MD I noticed that in spite of the restraints the
region still moves without any difference compared to unrestrained
MD. In the output log I see:
RESTRAINT = 0.0000
What should I change in the input file to activate the restraints ?
Many thanks in advance
Enrico
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Received on Fri Jul 21 2023 - 02:00:02 PDT
