Dear, Amber user
I am trying to do calculation of h-bond between solvent and solute. But I am
having a hard to use residue mask of solvent. Because my solvent residue
name doesn't consist of characteristic(like WAT) but number.
My solvent is ionic liquid which is composed of 144 cation and 144 anion.
Total 288 molecules are composed of solvent. But in case of cation, residue
name is 111 and anion is 222. I'd like to mask N atom on all of the cation.
So when I used :111.N, PTRAJ understand just N atom on residue number 111
not N atoms on all of cation.
There are too many molecules to input manually and all of cation and anion
are randomly named their number.
Does anyone have an idea to select only all of cation?
Thanks in advance
Hoshin Kim,
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Hoshin Kim
Now)
Visiting Scholar
Department of Chemical and Biomolecular Engineering
North Carolina State University
Raleigh, NC 27695
Phone: 919-986-9258
Also)
Graduate student (M.D. candidate)
Ionic Liquids Team(ILs) in Bio Nano Process Lab
Department of Biological Engineering,
2S 113, Engineering building Inha University,
253 Yonghyeon Dong, Nam Ku
Incheon, KOREA
TEL) +82-32-860-8655
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Received on Fri Sep 10 2010 - 11:30:03 PDT
