Hello all,
I am working on a project where I am writing my own dihedral restraints
rather than using makeANG_RST or makeCHIR_RST. I have copied the
general syntax of the output of these programs where the first entry
has an additional line specifying the force constants:
&rst iat = 3, 4, 5, 22,
r1 = -108.3812, r2 = -38.3812, r3 = -38.3812, r4 = 31.6188,
rk2 = 1.0, rk3 = 1.0, /
And subsequent entries omit the force constant:
&rst iat = 5, 6, 7, 9,
r1 = -108.8825, r2 = -38.8825, r3 = -38.8825, r4 = 31.1175,
/
My question is how the code would interpret an input such as:
&rst iat = 3, 4, 5, 22,
r1 = -108.3812, r2 = -38.3812, r3 = -38.3812, r4 = 31.6188,
rk2 = 1.0, rk3 = 1.0,
&rst iat = 5, 6, 7, 9,
r1 = -108.8825, r2 = -38.8825, r3 = -38.8825, r4 = 31.1175,
rk2 = 1.5, rk3 = 1.5,
/
Would Amber read only the first or last value specified for rk2 and
rk3, or is it possible to assign different values of rk2 and rk3 for
each restraint in this way?
Thanks,
Sharif
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Dec 02 2020 - 20:30:03 PST
