Hello,

I changed the solana.src so that coor anal command could be used for hexagonal pbc box. Could anyone confirm correct or not? This corresponding to calculating distance between ref point and solvent atom when minimum image convention is met.

DDX=X(1,I) - REF(1)

DDY=X(2,I) - REF(2)

DDZ=X(3,I) - REF(3)

THETA=ONE2TY*PI/ONE8TY

IF(MINI) THEN

IF(ABS(DDX) > XBOX2 .AND. ABS(DDY) < YBOX2) THEN

DDX=DDX - SIGN(XBOX,DDX)

ENDIF

IF(ABS(DDX) > XBOX2 .AND. ABS(DDY) > YBOX2) THEN

XS=XBOX+COS(THETA)*XBOX

YS=YBOX*SIN(THETA)

DDX=DDX - SIGN(XS, DDX)

DDY=DDY - SIGN(YS, DDY)

ENDIF

IF(ABS(DDY) > YBOX2 .AND. ABS(DDX) < XBOX2) THEN

XS=COS(THETA)*XBOX

YS=YBOX*SIN(THETA)

DDX=DDX -SIGN(XS, DDX)

DDY=DDY -SIGN(YS, DDY)

ENDIF

IF(ABS(DDZ) > ZBOX2) DDZ=DDZ - SIGN(ZBOX,DDZ)

ENDIF