Dear GROMACS user, I have been trying to define parameters for virtual sites in CHARMM lipid, and I would like to know if there is something simillar to the [ bondtypes ] for virtual sites. Specifically the way I specify the parameters now is by having lines in the topology such as (for a 3fout virtual sites):
[ virtual_sites3 ] ; ai aj ak al funct c0 c1 c2 40 39 37 51 4 -0.26909 -0.26909 4.5519 But then I have to do that for every virtual sites in the molecule, even if the parameters are the same. What I would like to be able to do is: [ XXXX ] ; ai aj ak al funct c0 c1 c2 H C C C 4 -0.26909 -0.26909 4.5519 and then [ virtual_sites3 ] ; ai aj ak al funct c0 c1 c2 40 39 37 51 4 Where atom 40 is of type H and atom 39, 37 and 51 of type C and XXXX should be are directive similar to [ bondtypes ] but for virtual site. Does this XXXX directive exist ? I had no luck checking the manual. Best regards, Bastien Loubet -- View this message in context: http://gromacs.5086.x6.nabble.com/Virtual-sites-parameters-tp5009258.html Sent from the GROMACS Users Forum mailing list archive at Nabble.com. -- 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
