Dear Amber users
I use makeDIST_RST to create *Distance restraints*. Since no standard map
file is provided for my organic molecule, I created one that maps all atoms
of the residues in a molecule and then I added at the end
Residue MO*L*
*MAPPING* O22 = O22
MAPPING H30 = H30
MAPPING C18 = C18
MAPPING C19 = C19
MAPPING H23 = H23
MAPPING C17 = C17
MAPPING O21 = O21
MAPPING H31 = H31
MAPPING C16 = C16
MAPPING O20 = O20
MAPPING H32 = H32
MAPPING C15 = C15
MAPPING H33 = H33
MAPPING C14 = C14
MAPPING C4 = C4
MAPPING O5 = O5
MAPPING C3 = C3
MAPPING O25 = O25
MAPPING H26 = H26
MAPPING C2 = C2
MAPPING O24 = O24
MAPPING C1 = C1
MAPPING C6 = C6
MAPPING C7 = C7
MAPPING H11 = H11
MAPPING C8 = C8
MAPPING O12 = O12
MAPPING H29 = H29
MAPPING C9 = C9
MAPPING H13 = H13
MAPPING C10 = C10
MAPPING O27 = O27
MAPPING H28 = H28
I use the 7-column format for the input file
20 ASN HD22 71 MOL H23 15.0
The following command gives error message:
makeDIST_RST -upb 7col1.dist -pdb GNNQQNYMYR_gb_min.pdb -rst RST.dist
# makeDIST_RST
Currently configured for up to 5000 atoms
Using MAP file /scratch2/ProjectData/usg/amber/10.0/dat/map.DG-AMBER
ERROR no map function for H23 MOL :data= 20 ASN HD22 71 MOL
H23
15.0
I checked in the atom names exist in the MOL and ASN
residues
I have attached the GNNQQNYMYR_gb_min.pdb
Thanks very much.
Received on Mon Sep 14 2009 - 13:47:07 PDT
