Hi Charles,
Thanks very much for the added functionality! It seems to work, as long as I
don't have any comments.
The following works fine:
assign
( resid 236 and name CE1 )
( resid 136 and name CE1 )
5.5 3.5 0.50
OR ( resid 236 and name CE1 )
( resid 336 and name CE1 )
The following does not (the assignment is not read in):
assign
( resid 236 and name CE1 ) !comment
( resid 136 and name CE1 ) !comment
5.5 3.5 0.50
OR ( resid 236 and name CE1 )
( resid 336 and name CE1 )
The following reads the first assign, and then reads in the second, but
not the
new distance (It reads in the first distance instead) It also misses
the second
OR (again seems to have trouble with the comment):
assign
( resid 236 and name CE1 )
( resid 136 and name CE1 )
5.5 3.5 0.50
OR ( resid 236 and name CE1 )
( resid 336 and name CE1 )
assign
( resid 236 and name CE1 ) !comment
( resid 136 and name CE1 ) !comment
3.5 2.5 0.50
OR ( resid 236 and name CE1 )
( resid 336 and name CE1 )
best,
Loren
Quoting Charles Schwieters <char...@schwieters.org>:
Hello Loren--
However, other restraints are much more ambiguous, in which case the
restraint
is entered with the following syntax:
assign
( resid 236 and name CE1 )
( resid 136 and name CE1 )
5.5 3.5 0.50
OR ( resid 236 and name CE1 )
( resid 336 and name CE1 )
OR ( resid 236 and name CG )
( resid 136 and name CE1 )
OR ( resid 236 and name CG )
( resid 336 and name CE1 )
Xplor does not have any trouble with this syntax, however, in VMD, only the
first set of atoms is considered, resulting in many displayed violations.
VMD versions up to 1.7.2 did not support the ASSIgn ... OR syntax of
Xplor-NIH NOE tables. However, version 1.8 will/does support it. I
just decided to place it on the VMD-XPLOR site with the beta
moniker. Please provide feedback, particularly if you have problems.
best regards--
Charles
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