I still have problems with "contact" when using butane file containing
20 models (rotamers around the central C-C bond).
Separately, one frame (say gauche) shows contacts fine: contact 100%
{_H} {_H}, (net volume 0.14 A^3), but when that frame is a part (frame
6) of the collection,
something like the following does not work: mySet1={1.6 & _H};
mySet2={1.6 & _H}; contact 100% {mySet1} {mySet2} (net volume 0).
What am I doing wrong?
Thanks,
PM
On 5/6/2014 5:42 PM, Robert Hanson wrote:
Oh, sure. But it's generally designed to ignore intramolecular contacts.
contact {atomset1} {atomset2}
and if {atomset2} is not present, then "same model and not atomset1"
is the default.
You can do intramolecular clashes by specifying two distinct
intramolecular atom sets.
For example:
$ load caffeine.xyz
$ contact {_O} {_H}
On Tue, May 6, 2014 at 9:43 AM, Pshemak Maslak <[email protected]
<mailto:[email protected]>> wrote:
Can "contact" command be used to visualize "clashes" in small molecules
(such as eclipsed CH3/CH3 in butane, for example)?
What would the full command look like?
Thanks,
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