Dear GMX users, I' d like to put the position restraints on water oxygen atoms. To do so, I made a water_posre.itp file. Then I modified the top file, as this, but didn't work:
#ifdef POSRES_WATER ; Position restraint for each water oxygen [ position_restraints ] ; i funct fcx fcy fcz 1 1 1000 1000 1000 #include "water_posre.itp" #endif Would you please help me here? I don't know how I change the fcx, fcy, and fcz. Is it possible to change the fc values 1000 to 100000 in top file by just text editing as below: #ifdef POSRES_WATER ; Position restraint for each water oxygen [ position_restraints ] ; i funct fcx fcy fcz 1 1 100000 100000 100000 #include "water_posre.itp" #endif Sincerely, Shima -- 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
