Hi all,
I am unclear on this still but how do I get the dihedralrms to work?
My ligand is residue no 43
This run generates no rmsd data
https://amberhub.chpc.utah.edu/dihrms/
parm stripped.prmtop
trajin md.nc 1 last
center mass origin :1-43
image origin center :1-43
multidihedral resrange :43 dihtype Dihedral1:C25:O4:C22:C23 out dihedral1.out
multidihedral resrange :43 dihtype Dihedral2:C21:O3:C20:C19 out dihedral2.out
multidihedral resrange :43 dihtype Dihedral3:C18:C17:N3:C16 out dihedral3.out
multidihedral resrange :43 dihtype Dihedral4:S2:C16:N3:C17 out dihedral4.out
multidihedral resrange :43 dihtype Dihedral5:N2:C9:C8:C3 out dihedral5.out
multidihedral resrange :43 dihtype Dihedral6:S1:C9:C8:C16 out dihedral6.out
multidihedral resrange :43 dihtype Dihedral7:C24:C18:C17:O2 out dihedral7.out
multidihedral resrange :43 dihtype Dihedral8:C7:C6:N1:C1 out dihedral8.out
multidihedral resrange :43 dihtype Dihedral9:C5:N1:C6:O1 out dihedral9.out
multidihedral resrange :43 dihtype Dihedral10:C16:N3:C17:O2 out dihedral10.out
go
quit
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Sep 17 2025 - 14:30:01 PDT
