[ghemical-users] question about the gpr format

silvia.imberti at stfc.ac.uk silvia.imberti at stfc.ac.uk
Fri Nov 5 11:04:07 EDT 2010


Dear Ghemical experts,

I have two questions about the gpr format.

1)	I have two ways of producing a .gpr, one way is directly from
Ghemical, and I obtain this:

!Header gpr 100
!Info 1
!Atoms 39
0 6 +0 4096 
1 6 +0 4096 
2 6 +0 4096 
3 6 +0 4096 
4 6 +0 4096 
5 6 +0 4096 
6 6 +0 4096 
...........

The other way is my converting a .pdb file into a .gpr and I obtain
this:

!Header gpr 100 
!Info 1
!Atoms 39
0 6
1 6
2 6
3 6
4 6
5 6
6 6
7 6
8 6
............

As you can see in the first way I obtain some extra characters "+0
4096". Can someone explain to me what they represent, what's their role?

2)	The second question is about atom names. Is there a way to carry
on atoms labels from the pdb, or to input them into the gpr format?

C1, C2, C3, and then H1 and O1 connected to C1, HO1 connected to O1.....


Thanks in advance, Silvia


Silvia Imberti

Instrument Scientist
ISIS neutron and muon source 
Rutherford Appleton Laboratory




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