MOLINFO STRUCTURE=helix.pdb

one: CONSTANT VALUES=1

# two alternative ways to get the same result:

# old way (using a center of mass)
# c: CENTER ATOMS=1,2 WEIGHTS=1,0.5
# p: DISTANCE ATOMS=c,3 COMPONENTS
# px: COMBINE ARG=p.x,one COEFFICIENTS=1.0,+1.0 PERIODIC=NO

# new way (resetting reference frame)
FIT_TO_TEMPLATE REFERENCE=align.pdb TYPE=SIMPLE
p: POSITION ATOM=3
px: COMBINE ARG=p.x COEFFICIENTS=1.0 PERIODIC=NO
# using one or the other should give the same result and same forces


RESTRAINT ARG=px AT=0 SLOPE=1
RESTRAINT ARG=p.y AT=0 SLOPE=2
RESTRAINT ARG=p.z AT=0 SLOPE=3

