Dear amber users,
I'm trying to vary positions of dihedral restraints with step number. The
following is my restraint file, is there something wrong because from the
output file I can see the dihedral is keeping the values around the initial
restraint(100) and never changes to the target value (140):
# torsion resraints
&rst iat = 5,7,9,15, ifvari=1, ninc=20000, imult=0, ialtd=0, r1=0.,
r2=100., r3=100., r4=360., rk2=200., rk3=200., r1a=0., r2a=140., r3a=140.,
r4a=360., rk2a=200., rk3a=200. /
Best,
Li
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Received on Wed Jun 22 2005 - 20:53:00 PDT
