----- Original Message ----- From: Thomas Schlesier <[email protected]> Date: Friday, September 24, 2010 18:43 Subject: [gmx-users] make_ndx: execlude one group from another To: "[email protected]" <[email protected]>
> Hi all, > I'm trying to execlude all atoms of group 2 (140 atoms) from > group 1 (300 atoms), so that i have a new group 3 (with 160 atoms). > | is for merging with OR > & for merging with AND > so ! should be for merging with NOT No. "NOT" is a unary operator, which (in this case) negates the sense of a set. You can be in A or NOT in A. In English we might say "in B not A" which makes sense (sloppily), but there's an implicit AND binary operator to combine the two operands, viz "in B AND NOT in A". make_ndx requires the precise version. Mark > But i tried > 1 ! 2 > 2 ! 1 > but in both cases make_ndx complains about syntax errors > Syntax error: "! 1" ; or same with "! 2" > To use NOT instead of ! doesn't work. But using AND insted of & > also doesn't work. > > So what's the right command for merging with the NOT option? > > Greetings Thomas > -- > gmx-users mailing list [email protected] > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to [email protected]. > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
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