Dear Sir: I find the solution but have another question on the option syntax. The correct command was match #1@/serialNumber=14 #0@/serialNumber=74 #1@/serialNumber=91 #0@/serialNumber=31 #1@/serialNumber=31 #0@/serialNumber=91 #1@/serialNumber=74 #0@/serialNumber=14 Now I want to insert “iterate” option with this command. The following command did not work match #1@/serialNumber=14 #0@/serialNumber=74 #1@/serialNumber=91 #0@/serialNumber=31 #1@/serialNumber=31 #0@/serialNumber=91 #1@/serialNumber=74 #0@/serialNumber=14 | iterate 0.01 Could you tell me what is wrong with this line? Thank you for your help in advance. Sincerely, Hiroyuki -- Hiroyuki ISOBE Advanced Institute for Materials Research (WPI-AIMR) Department of Chemistry Tohoku University Sendai, 980-8578, Japan Tel: +81-(0)22-795-6585 Fax: +81-(0)22-795-6589 Email: isobe@m.tohoku.ac.jp Homepage: http://www.orgchem2.chem.tohoku.ac.jp On 2014/08/06, at 9:28, Hiroyuki ISOBE <isobe@m.tohoku.ac.jp> wrote:
Dear Sir: I would like to run “match” with two models by using serialNumber specifiers but fail to specify multiple atoms.
I would like to match the following sets of atoms: SerialNumber=14,31,91,74 for model #0 and SerialNumber=74,91,31,14 for model #1
How should I include multiple atoms in the command line?
The command for one atom, match #1/serialNumber=14 #0/serialNumber=74 works nicely, but I cannot include, for instance, two atoms with match #1/serialNumber=14,31 #0/serialNumber=74,91 or match #1/serialNumber=14 31 #0/serialNumber=74 91
Could you please let me know the correct commands for this purpose?
Thank you for your kind help in advance.
Sincerely, Hiroyuki
-- Hiroyuki ISOBE Advanced Institute for Materials Research (WPI-AIMR) Department of Chemistry Tohoku University Sendai, 980-8578, Japan Tel: +81-(0)22-795-6585 Fax: +81-(0)22-795-6589 Email: isobe@m.tohoku.ac.jp Homepage: http://www.orgchem2.chem.tohoku.ac.jp