Dear users I have 6 water molecules ,I want to constraint the distance between 6 oxygen atoms in 0.42 nm from together.I read GROMACS manual but I had fatal erorr. Here there is disres.itp file: ; Include Distance restraints file #ifdef DDISRES #endif [ distance_restraints ] ;ai aj type index type' low up1 up2 fac 1 4 1 1 1 0.42 0.42 0.42 2.0 1 7 1 2 1 0.42 0.42 0.42 2.0 1 10 1 3 1 0.42 0.42 0.42 2.0 1 13 1 4 1 0.42 0.42 0.42 2.0 1 16 1 5 1 0.42 0.42 0.42 2.0 my topology file: ; Include Distance restraint file #ifdef DISRES #include "disres.itp" #endif
my em.mdp define = -DDISRES disres = simple error WARNING 1 [file em.mdp, line 19]: Unknown left-hand 'disres' in parameter file Please give me some advice Thank you Mona Ph.D student University of Tehran Iran 098-9360213608 -- 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
