|
 Define selection of atoms with WMAIN
|
Joined: Jan 2019
Posts: 58
Forum Member
|
OP
Forum Member
Joined: Jan 2019
Posts: 58 |
Hi!
I would like to add weighting to selection of the atoms, but I am not sure how to do it.
I have tried with:
define fit sele .byres. prop wmain .eq. 1 .and. .not. hydrogen end
define fit sele .byres. (prop wmain .eq. 1 .and. .not. hydrogen) end
define fit sele (.byres. (prop wmain .eq. 1 )) .and. .not. hydrogen end
But none of the atoms have been selected.
Thank you
|
|
|
 Re: Define selection of atoms with WMAIN
|
Joined: Sep 2003
Posts: 4,810 Likes: 2
Forum Member
|
Forum Member
Joined: Sep 2003
Posts: 4,810 Likes: 2 |
These are all syntactically correct.
Do you have heavy atoms with 1(exactly) in the WMAIN array? You can check with: SCALar WMAIN SHOW SELECT .NOT. HYDROGEN END
If you suspect a rounding error you can try with .AE. instead of .EQ. in you selection.
Lennart Nilsson Karolinska Institutet Stockholm, Sweden
|
|
|
 Re: Define selection of atoms with WMAIN
|
Joined: Jan 2019
Posts: 58
Forum Member
|
OP
Forum Member
Joined: Jan 2019
Posts: 58 |
Dear Lennart,
it was not exactly 1 so I suppose that is why it could not be read.
What I would also like to understand what does WMAIN column precisely represents and how is it obtained? I have never used it before.
Thanks
|
|
|
 Re: Define selection of atoms with WMAIN
|
Joined: Sep 2003
Posts: 4,810 Likes: 2
Forum Member
|
Forum Member
Joined: Sep 2003
Posts: 4,810 Likes: 2 |
I think it could be read, but the values were not equal to 1...
WMAIN is used for a variety of things. When you read a PDB file the B-factors are read into WMAIN. Several CHARMM commands put results in WMAIN or use WMAIN as a weighting array (this is then mentioned in the documentation); the user can access it e.g. using SCALar commands.
Lennart Nilsson Karolinska Institutet Stockholm, Sweden
|
|
|
|
|
|