source: trunk/GSASIImacros/planes.mac @ 812

Last change on this file since 812 was 812, checked in by vondreele, 9 years ago

add restraint macro files
fix a triclinic error in genHlaue
continue development of restraints

File size: 430 bytes
Line 
1!standard plane restraints for amino acids using flexible rigid bodies
2F 0.5
3S ARG .01 NE CZ NH1 NH2
4
5S ARG .01 CD NE CZ NH1 NH2
6
7S ASN .01 CB CG OD1 ND2
8
9S ASP .01 CB CG OD1 OD2
10
11S GLN .01 CG CD OE1 NE2
12
13S GLU .01 CG CD OE1 OE2
14
15S HIS .01 CB CG ND1 CD2 CE1 NE2
16
17S PHE .01 CB CG CD1 CD2 CE1 CE2 CZ
18
19S TRP .01 CB CG CD1 NE1 CD2 CE2 CE3 CZ2 CZ3 CH2
20
21S TYR .01 CB CG CD1 CD2 CE1 CE2 CZ OH
22
23S * .01 CA C O N+
24
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