Hi all, I tried to generate topology file for benzene (as a trial) using topolbuild1_3. The itp file generated is (ffben.itp in my case)
#define _FF_GAFF #define _FF_AMBER #define _FF_USER [ defaults ] ;nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ 1 2 yes 0.5 0.8333 #include "ffbennb.itp" #include "ffusernb.itp" What is the meaning of first 3 lines? Because there is no force field with any of these names (appeared in those lines) in the working directory and we are not assigning any path. So I am confused. Also, following suggestions from gromacs user list ( https://www.mail-archive.com/gmx-users@gromacs.org/msg12722.html), I have commented the last two lines of this itp file. So, the non bonded parameter file generated by topolbuild is not used. Is it correct? Thanks, Regards, Sushma -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
