> Dear all, > > In the definition of the DPPC lipid molecule in ffG53a5.rtp I found, that > some > dihedral angles are defined twice: > > [ dihedrals ] > ; ai aj ak al gromos type > C33 N C32 C31 gd_29 > N C32 C31 O32 gd_4 > N C32 C31 O32 gd_36 <- > C32 C31 O32 P gd_29 > C31 O32 P O31 gd_20 > C31 O32 P O31 gd_27 <- > O32 P O31 C3 gd_20 > O32 P O31 C3 gd_27 <- > > Is this a mistake or on purpose ? > > Does the second entry overwrite the first entry, i.e. the values of the > second > entry are used ?
It depends on the functional form - you'll need to look up these gd_?? macros in the forcefield .itp file. A second function with the same function type will over-write the first. I think it does so silently. A different function type on the same atoms is accepted silently. Mark _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
