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. -- 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.
