Hi, On Thu, Apr 4, 2013 at 10:01 PM, Oleksandr Sushko <o.sus...@eecs.qmul.ac.uk>wrote:
> I'm want to analyse stratified layers of water around protein, > so I provide next selection file to g_select: [clip] > (shell2 is supposed to be a layer of whole water molecules from the layer > 3 to 4 A) > but it doesn't work correctly, moreover it even provides different results > when just changing > the order in 3rd line (shell2 = shell1 and shell), which shouldn't be the > case. > Interestingly, 1st and 2nd line separately works correctly. > > Even more interesting the next selection file works perfectly fine > (regardless the order in 3rd line): > [clip] > Thanks for reporting this, this is clearly a bug. I have filed http://redmine.gromacs.org/issues/1216 with some explanation of what triggers the bug. (this also provides a layer between 3 and 4 A from protein, but some > molecules are represented only by 1 or 2 atoms, which I want to avoid, > that's why I'm using 'same residue as') > There is probably no way to get exactly your condition before the bug is fixed, but if you are OK with a slightly altered condition, you can do, for example, this (haven't tested, but should work): shell = group "SOL" and res_com within 0.4 of group "protein"; shell1 = group "SOL" and not res_com within 0.3 of group "protein"; shell2 = shell and shell1; shell2; Best regards, Teemu -- gmx-users mailing list gmx-users@gromacs.org 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 gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
