On 11/27/2012 03:33 PM, Justin Lemkul wrote:
Well, like I warned, I wasn't 100% sure of the syntax, so it was no
guarantee that I was right. Reading into the documentation and
examples a bit, it seems that "resname SOL and name OW" should be
enclosed within double quotes, within the single-quoted string.
Otherwise, use this selection.dat file:
waterO = name OW;
close = waterO and within 0.6 of resid 114;
close;
It should be possible to do it in one line, but the above set of
selections seems to work fine.
-Justin
thank you so much for such kind helps.
it finally works.....;-)
best
Albert
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