2016-02-04 11:49 GMT-07:00 Alireza Moradzadeh <[email protected]>: > Dear Users, > > I am working to map an all-atom molecule into 3beads, but unfortunately I > did not use res id or res name for different parts of my molecule. > Furthermore, even in some parts hydrogen atoms have similar names which I do > not know will affect mapping or not. > > 1 NA 1 Im NA 1 > 2 NA 1 Im NA 2 > 3 CR 1 Im CR 3 > 4 HA 1 Im HA 3 > 5 CW 1 Im CW 4 > 6 HA 1 Im HA 4 > 7 CW 1 Im CW 5 > 8 HA 1 Im HA 5 > > 9 C1 1 Im C1 6 > 10 H1 1 Im H1 6 > 11 H1 1 Im H1 6 > 12 H1 1 Im H1 6 > > 13 C1 1 Im C1 7 > 14 H1 1 Im H1 7 > 15 H1 1 Im H1 7 > 16 C2 1 Im C2 8 > 17 HC 1 Im HC 8 > 18 HC 1 Im HC 8 > 19 CS 1 Im CS 9 > 20 HC 1 Im HC 9 > 21 HC 1 Im HC 9 > 22 CT 1 Im CT 10 > 23 HC 1 Im HC 10 > 24 HC 1 Im HC 10 > 25 HC 1 Im HC 10 > > Is my mapping correct if I use something like (1:Im:NA 1:Im:NA ... 1:Im:H8) > (1:Im:C1 1:Im:H1 1:Im:H1 1:Im:1) (1:Im:C1 ... 1:Im;HC) or I should run > simulation with a new itp file with different atom name and resid. > furthermore, how can I get average bonds and angle length between these > beads. See my email from a min ago.
Christoph > > -- > You received this message because you are subscribed to the Google Groups > "votca" group. > To unsubscribe from this group and stop receiving emails from it, send an > email to [email protected]. > To post to this group, send email to [email protected]. > Visit this group at https://groups.google.com/group/votca. > For more options, visit https://groups.google.com/d/optout. -- Christoph Junghans Web: http://www.compphys.de -- You received this message because you are subscribed to the Google Groups "votca" group. To unsubscribe from this group and stop receiving emails from it, send an email to [email protected]. To post to this group, send email to [email protected]. Visit this group at https://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
