U.S. flag

An official website of the United States government
  next up previous contents index  Xplor-NIH home Documentation

Next: Requirements Up: Dihedral Angle Restraints Previous: Dihedral Angle Restraints

Syntax

RESTraints
DIHEdral { $<$restraints-dihedral-statement$>$ } END is invoked from the main level of X-PLOR. Invocation automatically turns on the CDIH energy flag (Section 4.5).
$<$restraints-dihedral-statement$>$:==
ASSIgn
$<$selection$>$ $<$selection$>$ $<$selection$>$ $<$selection$>$
$<$real$>$ $<$real$>$ $<$real$>$ $<$integer$>$ adds a new dihedral angle to the restraints-dihedral database. The four selections have to be unique; i.e., each selection must select exactly one atom. The selections determine the four atoms that specify the dihedral angle. The first $<$real$>$ number specifies the energy constant ($C$) in kcal mole$^{-1}$ rad$^{-2}$, the second $<$real$>$ number specifies the angle in degrees to which the dihedral angle is restrained (${\phi}_o$), the third $<$real$>$ number specifies the range around the restrained angle ($\Delta \phi$), and the $<$integer$>$ number specifies the exponent ($ed$).
NASSign=$<$integer$>$
is a required parameter that specifies the maximum expected number of assignments. It has to be greater than or equal to the actual number (default: 400).
RESEt
erases the restraints-dihedral database.
SCALe
specifies the overall weight factor $S$.

next up previous contents index
Next: Requirements Up: Dihedral Angle Restraints Previous: Dihedral Angle Restraints   Contents   Index
Xplor-NIH 2024-09-13