What's in that .itp? You can only restrain all the waters that have that moleculetype. See http://www.gromacs.org/Documentation/How-tos/Position_Restraints
On Sun, Jun 2, 2013 at 9:52 AM, Shima Arasteh <[email protected]>wrote: > 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 [email protected] > 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 [email protected]. > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > -- gmx-users mailing list [email protected] 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 [email protected]. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
