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Syntax - XDIPolar or DIPOlar
XDIP {<Dipolar coupling-statement>} END <XDIPlar coupling-statement>:== ASSIgn <sel> <sel> <sel> <sel> <sel> <sel> <<real> <real> <real>> | <<real> <real> <real> <real> <real> <real>> {* atom i j k l m n Anis-obs Anis-err-greater Anis-err-less* {* or *} {* atom i j k l m n obs1 err1-greater err1-less obs2 err2-greater err2-less*} {* (second form for SUMDIF averaging) *} {* atom i j k l m n Anis-obs Anis-err*} {* atom i = center, atom j = Z, atom k = X, atom l = Y *} CLASsification <name> ! Starts a new class. Applies to all TYPE <FIXD|VARD> for fixed or variable distance SCALe <real> for scaling the coupling, for instance to scale HH dipolar to NH dipolar use 10.46847258 SIGN <ON|OFF> to use the sign of dipolar coupling AVERage <SUM | SUMDIF | AVERAGE> | whether to use sum,sum_diff, or straight averaging COEFficient <real> <real> <real> coef: <DFS> <anisotropy> <rhombicity> !a0+a1*(3*cos(theta)^2-1)+a2*(3/2)*sin(theta)^2*cos(2*phi) DFS = a0, rhombicity = a2/a1, anisotropy = a1 FORCeconstant <real> ! force const for all assignments in the ! current class. {default = 50} NREStraints <integer> ! number of slots for Dipolar res ! to allocate in memory {default = 200} POTEntial <SQUAre | HARMonic> ! whether to use err or not PRINt THREshold <real> ! prints Dipol viol greater than ! the specified value RESEt ! erases the Dipolar assignment table, but keeps ! NREStraints the same.
Xplor-NIH 2024-09-13