UNIT specifies the number of atoms of each type in the unit-cell. For such
'small-molecule' problems you should try to get the numbers of heavier atoms
correct, if only CHNO are present any numbers will do.
For such problems I recommend setting FIND to about 70% of the number of atoms
(excluding H
Hi,
I was trying to use SHELXD to solve peptide structure. But I got stuck in
the input .ins file, and I need some advice.
In the .ins file,
TITLE
CELL
ZERR
LATT
SYMM
SFAC C H N O
*UNIT*
*FIND*
*PLOP*
NTRY
HKLF
END
A rough estimate, there will be 62 C, 122 H, 14 N, 32 O in one unit cell.
1 for *
Hi,
I was trying to use SHELXD to solve peptide structure. But I got stuck in
the input .ins file, and I need some advice.
In the .ins file,
TITLE
CELL
ZERR
LATT
SYMM
SFAC C H N O
*UNIT*
*FIND*
*PLOP*
NTRY
HKLF
END
A rough estimate, there will be 62 C, 122 H, 14 N, 32 O in one unit cell.
1 for *
