Dear Amber users !
I am performing molecular dynamics simulation with applied harmonic
restraints on selected parts of protein in production run
restraint_wt=1.0, restraintmask=':47,62,112,137,147,219'
how could I modify the atom mask to restrain only CA atoms from each
residue ? Should it be something like
restraintmask=':47,62,112,137,147,219.CA'
meaning that the alpha carbon should be frozen for ALL OF those residues ?
Many thanks in advance
Cheers
Enrico
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Received on Fri Feb 02 2024 - 06:00:02 PST
