VMD-L Mailing List
From: Cosseddu, Salvatore (S.M.Cosseddu_at_warwick.ac.uk)
Date: Tue Nov 01 2011 - 18:48:29 CDT
- Next message: Cosseddu, Salvatore: "RE: Finding resname without using atomselect?"
- Previous message: Axel Kohlmeyer: "Re: Use of RBCG to convert multiple frames from atomistic trajectory to Coarse grained"
- In reply to: Cosseddu, Salvatore: "RE: Finding resname without using atomselect?"
- Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]
sorry I'm really tired
errata corrige
it's not [atomselect mol protein]
but
[atomselect molID protein]
where molID could be top or the id of the molecule you prefer
-- Salvatore Cosseddu PhD student Centre for Scientific Computing and School of Engineering University of Warwick Coventry CV4 7AL United Kingdom email: S.M.Cosseddu_at_warwick.ac.uk -----Original Message----- From: Cosseddu, Salvatore Sent: Tue 01/11/2011 23:35 To: Casey Johnson; vmd-l_at_ks.uiuc.edu Subject: RE: vmd-l: Finding resname without using atomselect? Many I think. Try something like set prot [atomselect mol protein] ;# be careful, read protein macro # on the manual set reslist [$prot get resname] $prot delete set RESNAME_you_are_looking_for "GLY" ;# GLY is only an example if {[lsearch $reslist $RESNAME_you_are_looking_for] >= 0} { puts "Hey, I'm here!" } else { puts "I'm sorry, I'm out" } Regards -- Salvatore Cosseddu PhD student Centre for Scientific Computing and School of Engineering University of Warwick Coventry CV4 7AL United Kingdom email: S.M.Cosseddu_at_warwick.ac.uk -----Original Message----- From: owner-vmd-l_at_ks.uiuc.edu on behalf of Casey Johnson Sent: Tue 01/11/2011 20:46 To: vmd-l_at_ks.uiuc.edu Subject: vmd-l: Finding resname without using atomselect? Hello, I'm wondering if it's possible to determine if a specific residue is found (via tcl script) without using atomselect. Currently I'm doing this: if {[[atomselect top "resname NAME"] num] == 0} Is there a more refined method? Thanks
- Next message: Cosseddu, Salvatore: "RE: Finding resname without using atomselect?"
- Previous message: Axel Kohlmeyer: "Re: Use of RBCG to convert multiple frames from atomistic trajectory to Coarse grained"
- In reply to: Cosseddu, Salvatore: "RE: Finding resname without using atomselect?"
- Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]