Hello,
I am trying to apply torsion restraints throughout the system, and the restraints are not being recognized during the minimization phase. I used makeANG_dist to create the RST file, and the min.in file is below:
energy minimization stage 1
&cntrl
imin=1, maxcyc=50000, ncyc=25000,
cut=9.0, ntb=1,
ntc=1, ntf=1,
ntpr=10,
ntr=1, nmropt=1,
restraintmask=':1-242',
restraint_wt=10.0
/
&wt type='END'/
DISANG=RST
In the output file, it shows that the restraints are not being recognized but that the file is:
--------------------------------------------------------------------------------
3. ATOMIC COORDINATES AND VELOCITIES
--------------------------------------------------------------------------------
default_name
begin time read from input coords = 0.000 ps
Begin reading energy term weight changes/NMR restraints
WEIGHT CHANGES:
** No weight changes given **
RESTRAINTS:
Requested file redirections:
DISANG = RST
Restraints will be read from file: RST
Here are comments from the DISANG input file:
** No restraint defined **
Done reading weight changes/NMR restraints
The RST file looks like this:
&rst iat = 34,36,37,43,
r1 = -100.0, r2 = -80.00000, r3 = -40.00000, r4 = -20.0,
rk2 = 10, rk3 = 10,
&end
&rst iat = 36,37,43,45,
r1 = -100.0, r2 = -80.00000, r3 = -40.00000, r4 = -20.0,
rk2 = 10, rk3 = 10,
&end
I have followed a similar protocol before for distance restraints and had no problem (restraints were seen in .out file and distances constrained accordingly).
Cheers,
Kari Gaalswyk
University of Denver
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Received on Mon Jan 15 2024 - 12:00:02 PST
