Dear Users, I want to map an all-atom molecule to three beads, but my initial itp file does not have residue name or id and even in case of similar id I have atoms with same name, It has just one resname and resid. Furthermore, my molecule have group like CH2 and C4H9 which again have been named similarly. See part of itp to get what I mean 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* (1-8) one bead (9-12) one bead (13-25) one bead I am not sure if votca can work correctly for this system because of atom naming and resid. Am I right? is there anyway to rectify this error without running simulation again. I am thinking of replacing itp file with a new file but I am not sure if it is going to be effective on trr file. Thanks, Alireza -- 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.
