Hi all A very quick question. I have an atom-type labelled CH in the atom-types with a particular charge, and in the atom list I assign some of these specific atoms with zero charge as below. When I generate 1,4 interactions using gen_pairs =yes, what charge for the CH type does it use? Does gromacs assign the CH with the different charge as a new atom type.
;Parameter level [defaults] ; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ 1 3 yes 0.5 0.5 [atomtypes] ;type mass charge ptype sigma(nm) epsilon(kjmol-1) CB 12.011000 0.000000 A 0.355000 0.292880 CA 12.011000 -0.115000 A 0.355000 0.292880 HC 1.008000 0.115000 A 0.242000 0.125520 CU 13.019000 0.265000 A 0.350000 0.334720 NU 14.007000 -0.597000 A 0.325000 0.711280 CH 13.019000 0.332000 A 0.385000 0.334720 C3 15.035000 0.000000 A 0.391000 0.669440 C2 14.027000 0.000000 A 0.390500 0.493712 ;Molecular level [moleculetype] ; name nrexcl isotridecylcage 3 [atoms] ................. 72 CH 1 CGE CH 24 0.3320 13.0190 73 C2 1 CGE C2 25 0.0000 14.0270 74 C2 1 CGE C2 25 0.0000 14.0270 75 C2 1 CGE C2 25 0.0000 14.0270 76 C2 1 CGE C2 26 0.0000 14.0270 77 C2 1 CGE C2 26 0.0000 14.0270 78 C2 1 CGE C2 26 0.0000 14.0270 79 C2 1 CGE C2 27 0.0000 14.0270 80 C2 1 CGE C2 27 0.0000 14.0270 81 C2 1 CGE C2 27 0.0000 14.0270 82 C2 1 CGE C2 28 0.0000 14.0270 83 CH 1 CGE CH 28 0.0000 13.0190 84 C3 1 CGE C3 29 0.0000 15.0350 Many Thanks Gavin -- 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